Orca 5.0.4 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.5532,-2.5311,.4521;-2.1074,-1.1065,2.5648;.4684,-.2489,-2.3385;-.3488,-1.8193,-2.08;-.289,-2.4831,-2.7745;-2.866,-3.2601,.6488;-2.9512,-2.6762,1.4349;-1.3106,-1.7058,-1.9009;-1.93,-3.4719,.6202;-2.9845,-1.5005,2.7474;-3.6023,-.8574,2.386;.9372,.6069,-2.381;.2918,1.2696,-2.0625;2.6515,.6884,-.3213;2.0121,.6102,-1.0749;3.0894,1.5551,-.4668;-2.9166,-1.4767,-1.3399;-3.6338,-1.6782,-1.9488;-2.9687,-2.1579,-.6225;3.3925,3.3137,-.7402;2.532,3.5857,-.3511;3.2629,3.3926,-1.6898;-.6098,-.5229,1.8296;-.1768,-1.252,1.3222;.0833,.153,1.9846;-2.3383,.8283,.1524;-2.6358,.1165,-.4421;-1.7107,.3772,.7574;.9513,3.8478,.4284;1.0512,3.1493,1.0966;.3189,3.4588,-.2055;-.7889,2.4533,-1.2769;-1.3941,1.8695,-.7478;-1.3566,2.9348,-1.8864;3.249,-1.8528,.5247;3.6412,-2.3207,-.2176;3.1516,-.9314,.2112;1.3102,1.4103,1.9156;1.9502,1.3753,2.6339;.2872,-2.3308,-.4658;1.8025,1.1044,1.1147;1.5124,-2.336,.488; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1281.7091676217 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 3.042e-02 Time for diagonalization 0.013 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 0.027 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.5532,-2.5311,.4521;-2.1074,-1.1065,2.5648;.4684,-.2489,-2.3385;-.3488,-1.8193,-2.08;-.289,-2.4831,-2.7745;-2.866,-3.2601,.6488;-2.9512,-2.6762,1.4349;-1.3106,-1.7058,-1.9009;-1.93,-3.4719,.6202;-2.9845,-1.5005,2.7474;-3.6023,-.8574,2.386;.9372,.6069,-2.381;.2918,1.2696,-2.0625;2.6515,.6884,-.3213;2.0121,.6102,-1.0749;3.0894,1.5551,-.4668;-2.9166,-1.4767,-1.3399;-3.6338,-1.6782,-1.9488;-2.9687,-2.1579,-.6225;3.3925,3.3137,-.7402;2.532,3.5857,-.3511;3.2629,3.3926,-1.6898;-.6098,-.5229,1.8296;-.1768,-1.252,1.3222;.0833,.153,1.9846;-2.3383,.8283,.1524;-2.6358,.1165,-.4421;-1.7107,.3772,.7574;.9513,3.8478,.4284;1.0512,3.1493,1.0966;.3189,3.4588,-.2055;-.7889,2.4533,-1.2769;-1.3941,1.8695,-.7478;-1.3566,2.9348,-1.8864;3.249,-1.8528,.5247;3.6412,-2.3207,-.2176;3.1516,-.9314,.2112;1.3102,1.4103,1.9156;1.9502,1.3753,2.6339;.2872,-2.3308,-.4658;1.8025,1.1044,1.1147;1.5124,-2.336,.488; 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 3018 GEPOL Volume 1608.4444 GEPOL Surface-area 1251.4883 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04787521 1281.70916762 -2349.75704283 -4028.47492978 1678.71788695 -0.09853452 -2129.35659314 1061.30871793 2.00634986 69.999957905690 69.999957905690 139.999915811379 -70.157050766328 -6.264536902325 -76.421587668653 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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23.8293 24.3682 24.5523 24.7331 24.9730 25.0670 25.1894 25.4048 25.6453 25.7519 25.9771 26.1997 26.3208 26.4288 26.9024 27.1889 27.3309 27.4951 27.7426 27.9051 28.0727 28.2790 28.4008 28.7893 28.8409 28.9409 29.5402 29.6591 30.0796 30.2528 30.8190 31.0188 31.2551 31.2777 31.5024 31.6313 32.0384 32.3417 32.3679 32.6621 32.7969 33.0723 33.1866 33.2910 33.4598 33.6232 33.8041 34.3435 34.6484 34.7087 35.4468 35.5237 36.2775 36.6074 37.2341 38.4871 38.7601 39.6786 39.7362 40.2171 41.0191 46.6287 47.0469 47.3944 47.8349 48.0642 48.1595 48.1928 48.2279 48.2603 48.2904 48.3441 48.3822 48.4066 48.4509 48.5158 48.5530 48.5948 48.6208 48.6484 48.6958 48.7285 48.7693 48.7836 48.8061 48.8471 48.9366 48.9479 48.9893 49.0512 49.1303 49.1799 49.2453 49.3035 49.3784 49.4084 49.4548 49.9816 50.1566 50.7315 51.3523 51.9805 52.4464 52.6158 53.0426 53.1116 53.2205 53.3158 53.7488 53.9187 54.3004 54.4325 54.8834 55.4429 55.5884 55.6543 56.6539 67.9945 68.0409 68.2782 68.5583 68.9503 69.1387 69.2382 69.8154 69.9502 70.4084 70.9505 71.2764 71.8146 72.7837 73.9495 74.0234 74.2235 74.2803 74.3715 74.5115 74.8206 75.1170 75.5255 75.6135 75.7484 76.0023 76.3744 76.7274 687.5050 688.3106 689.2719 690.3351 690.9612 692.6669 694.0501 694.7409 695.1178 695.7436 695.9246 696.2276 696.9702 697.4709 -0.0000000 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.949089 0.467430 0.456922 -0.893422 0.470888 -0.911664 0.458963 0.476265 0.455500 -0.909331 0.457292 -0.952666 0.453914 -0.940617 0.460887 0.459131 -0.898575 0.472069 0.472188 -0.914706 0.452310 0.456473 -0.949608 0.459067 0.466363 -0.947867 0.455679 0.455480 -0.935825 0.448130 0.453793 -0.900443 0.472183 0.466625 -0.912272 0.458416 0.465486 -0.897821 0.467413 0.455380 0.469536 0.450122 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9491 0.5326 0.5431 8.8934 0.5291 8.9117 0.5410 0.5237 0.5445 8.9093 0.5427 8.9527 0.5461 8.9406 0.5391 0.5409 8.8986 0.5279 0.5278 8.9147 0.5477 0.5435 8.9496 0.5409 0.5336 8.9479 0.5443 0.5445 8.9358 0.5519 0.5462 8.9004 0.5278 0.5334 8.9123 0.5416 0.5345 8.8978 0.5326 0.5446 0.5305 0.5499 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9491 0.4674 0.4569 -0.8934 0.4709 -0.9117 0.4590 0.4763 0.4555 -0.9093 0.4573 -0.9527 0.4539 -0.9406 0.4609 0.4591 -0.8986 0.4721 0.4722 -0.9147 0.4523 0.4565 -0.9496 0.4591 0.4664 -0.9479 0.4557 0.4555 -0.9358 0.4481 0.4538 -0.9004 0.4722 0.4666 -0.9123 0.4584 0.4655 -0.8978 0.4674 0.4554 0.4695 0.4501 1.5954 0.8040 0.8145 1.6977 0.7631 1.6349 0.8170 0.7953 0.7846 1.6388 0.7778 1.5910 0.8187 1.6457 0.8171 0.8149 1.6918 0.7627 0.8018 1.6218 0.8239 0.7764 1.6297 0.8187 0.8074 1.5982 0.8136 0.8188 1.6057 0.8174 0.8168 1.6869 0.8032 0.7666 1.6291 0.7744 0.8048 1.6882 0.7664 0.8146 0.8047 0.8254 1.5954 0.8040 0.8145 1.6977 0.7631 1.6349 0.8170 0.7953 0.7846 1.6388 0.7778 1.5910 0.8187 1.6457 0.8171 0.8149 1.6918 0.7627 0.8018 1.6218 0.8239 0.7764 1.6297 0.8187 0.8074 1.5982 0.8136 0.8188 1.6057 0.8174 0.8168 1.6869 0.8032 0.7666 1.6291 0.7744 0.8048 1.6882 0.7664 0.8146 0.8047 0.8254 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1745 0.6817 0.6752 0.6745 0.1254 0.1293 0.6845 0.7614 0.6374 0.1308 0.6590 0.7653 0.1756 0.1594 0.1535 0.7724 0.6783 0.1829 0.1385 0.6313 0.6635 0.1256 0.1640 0.1490 0.7604 0.6225 0.1167 0.6656 0.7769 0.1568 0.6396 0.6588 0.1471 0.1440 0.6963 0.6677 0.1796 0.7114 0.6940 0.1075 0.1234 0.6196 0.7650 0.7755 0.6762 0.1493 0.7657 0.6320 0 23 0 39 0 41 1 9 1 22 2 3 2 11 3 4 3 7 3 39 5 6 5 8 5 18 6 9 7 16 9 10 11 12 11 14 12 31 13 14 13 15 13 36 13 40 15 19 16 17 16 18 16 26 19 20 19 21 20 28 22 23 22 24 22 27 24 37 25 26 25 27 25 32 28 29 28 30 29 37 30 31 31 32 31 33 34 35 34 36 34 41 37 38 37 40 -0.018577571 -1067.934162591262 -0.82883 -0.36026 -1.18909 -0.81185 -0.26744 -1.07928 -3.08063 -0.17925 -3.25988 3.63395 9.23676 Orca 5.0.4 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.556,-2.5305,.4535;-2.1077,-1.1087,2.5643;.467,-.2496,-2.3331;-.3496,-1.8217,-2.0779;-.2898,-2.4836,-2.7742;-2.8672,-3.2567,.6484;-2.9439,-2.6761,1.4386;-1.3118,-1.7029,-1.9026;-1.9326,-3.4878,.6196;-2.9864,-1.4992,2.7482;-3.603,-.8525,2.3899;.937,.6053,-2.3805;.2921,1.2692,-2.0635;2.6512,.6888,-.3215;2.0115,.6094,-1.0745;3.0888,1.555,-.4687;-2.9157,-1.4742,-1.3424;-3.6315,-1.6746,-1.9538;-2.9691,-2.1547,-.6241;3.3924,3.3135,-.7392;2.5319,3.5841,-.3494;3.26,3.3914,-1.6889;-.6105,-.5231,1.8308;-.1743,-1.2514,1.3253;.0806,.1554,1.9833;-2.3356,.8289,.1515;-2.6391,.118,-.4413;-1.7082,.3739,.7539;.9504,3.8475,.4286;1.0484,3.1481,1.0964;.3188,3.4587,-.2064;-.7866,2.4531,-1.2773;-1.3908,1.869,-.7477;-1.3555,2.933,-1.8873;3.2507,-1.851,.5244;3.6374,-2.3172,-.2227;3.1502,-.929,.214;1.3106,1.4089,1.9148;1.9499,1.3749,2.6339;.2848,-2.3331,-.4636;1.8044,1.1038,1.1148;1.5148,-2.3317,.4849; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1281.7963650924 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 3.037e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.556,-2.5305,.4535;-2.1077,-1.1087,2.5643;.467,-.2496,-2.3331;-.3496,-1.8217,-2.0779;-.2898,-2.4836,-2.7742;-2.8672,-3.2567,.6484;-2.9439,-2.6761,1.4386;-1.3118,-1.7029,-1.9026;-1.9326,-3.4878,.6196;-2.9864,-1.4992,2.7482;-3.603,-.8525,2.3899;.937,.6053,-2.3805;.2921,1.2692,-2.0635;2.6512,.6888,-.3215;2.0115,.6094,-1.0745;3.0888,1.555,-.4687;-2.9157,-1.4742,-1.3424;-3.6315,-1.6746,-1.9538;-2.9691,-2.1547,-.6241;3.3924,3.3135,-.7392;2.5319,3.5841,-.3494;3.26,3.3914,-1.6889;-.6105,-.5231,1.8308;-.1743,-1.2514,1.3253;.0806,.1554,1.9833;-2.3356,.8289,.1515;-2.6391,.118,-.4413;-1.7082,.3739,.7539;.9504,3.8475,.4286;1.0484,3.1481,1.0964;.3188,3.4587,-.2064;-.7866,2.4531,-1.2773;-1.3908,1.869,-.7477;-1.3555,2.933,-1.8873;3.2507,-1.851,.5244;3.6374,-2.3172,-.2227;3.1502,-.929,.214;1.3106,1.4089,1.9148;1.9499,1.3749,2.6339;.2848,-2.3331,-.4636;1.8044,1.1038,1.1148;1.5148,-2.3317,.4849; 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 3018 GEPOL Volume 1608.4609 GEPOL Surface-area 1251.5948 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04797926 1281.79636509 -2349.84434435 -4028.65993749 1678.81559313 -0.09858446 -2129.34517596 1061.29719670 2.00636088 69.999954038408 69.999954038408 139.999908076816 -70.155598235976 -6.264508681219 -76.420106917195 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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69.9416 70.4134 70.9584 71.2809 71.8239 72.7968 73.9190 74.0310 74.2313 74.2760 74.3777 74.4885 74.8275 75.1225 75.5246 75.6051 75.7517 76.0241 76.3841 76.7218 687.5016 688.3133 689.2727 690.3447 690.9539 692.6782 694.0598 694.7515 695.1290 695.7470 695.9341 696.2326 696.9774 697.4802 0.0000000 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.949449 0.467536 0.456792 -0.893546 0.470824 -0.911709 0.458997 0.476301 0.455695 -0.909303 0.457303 -0.952612 0.453916 -0.940747 0.460924 0.459156 -0.898542 0.472132 0.472318 -0.914594 0.452237 0.456460 -0.949547 0.458962 0.466477 -0.947866 0.455661 0.455457 -0.935849 0.448046 0.453832 -0.900449 0.472257 0.466660 -0.912224 0.458427 0.465598 -0.897911 0.467428 0.455309 0.469687 0.449955 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9494 0.5325 0.5432 8.8935 0.5292 8.9117 0.5410 0.5237 0.5443 8.9093 0.5427 8.9526 0.5461 8.9407 0.5391 0.5408 8.8985 0.5279 0.5277 8.9146 0.5478 0.5435 8.9495 0.5410 0.5335 8.9479 0.5443 0.5445 8.9358 0.5520 0.5462 8.9004 0.5277 0.5333 8.9122 0.5416 0.5344 8.8979 0.5326 0.5447 0.5303 0.5500 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9494 0.4675 0.4568 -0.8935 0.4708 -0.9117 0.4590 0.4763 0.4557 -0.9093 0.4573 -0.9526 0.4539 -0.9407 0.4609 0.4592 -0.8985 0.4721 0.4723 -0.9146 0.4522 0.4565 -0.9495 0.4590 0.4665 -0.9479 0.4557 0.4555 -0.9358 0.4480 0.4538 -0.9004 0.4723 0.4667 -0.9122 0.4584 0.4656 -0.8979 0.4674 0.4553 0.4697 0.4500 1.5947 0.8038 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0.6782 0.1831 0.1387 0.6312 0.6633 0.1256 0.1640 0.1492 0.7602 0.6224 0.1167 0.6657 0.7769 0.1569 0.6398 0.6587 0.1473 0.1441 0.6963 0.6676 0.1797 0.7115 0.6938 0.1074 0.1236 0.6194 0.7650 0.7755 0.6760 0.1497 0.7656 0.6318 0 23 0 39 0 41 1 9 1 22 2 3 2 11 3 4 3 7 3 39 5 6 5 8 5 18 6 9 7 16 9 10 11 12 11 14 12 31 13 14 13 15 13 36 13 40 15 19 16 17 16 18 16 26 19 20 19 21 20 28 22 23 22 24 22 27 24 37 25 26 25 27 25 32 28 29 28 30 29 37 30 31 31 32 31 33 34 35 34 36 34 41 37 38 37 40 -0.018580041 -1067.934243932962 -0.84107 -0.36358 -1.20465 -0.82228 -0.26568 -1.08796 -3.08446 -0.17889 -3.26336 3.64477 9.26426 Orca 5.0.4 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.5581,-2.53,.4535;-2.1074,-1.1052,2.5649;.4674,-.2514,-2.3308;-.352,-1.8225,-2.0768;-.2904,-2.4844,-2.7729;-2.8675,-3.2577,.6476;-2.9495,-2.6716,1.4338;-1.3146,-1.7056,-1.901;-1.9326,-3.4915,.6241;-2.9841,-1.5004,2.7485;-3.6045,-.8535,2.3963;.9368,.6038,-2.3795;.2906,1.2664,-2.0619;2.6508,.689,-.3213;2.0118,.6097,-1.0749;3.088,1.5555,-.4676;-2.9155,-1.4726,-1.3434;-3.6297,-1.6706,-1.9576;-2.9678,-2.1557,-.6273;3.3914,3.3127,-.7382;2.531,3.5836,-.3482;3.257,3.3904,-1.6878;-.6106,-.5228,1.8313;-.1755,-1.2504,1.3243;.0824,.154,1.9833;-2.3338,.8297,.1505;-2.6349,.1187,-.4434;-1.7086,.374,.7548;.949,3.8471,.4288;1.0474,3.1472,1.0961;.3178,3.4572,-.2062;-.7836,2.4524,-1.2772;-1.388,1.8683,-.7479;-1.3526,2.9314,-1.8879;3.2501,-1.8483,.5219;3.6351,-2.3142,-.2265;3.1498,-.926,.2122;1.3105,1.4078,1.9144;1.9508,1.3732,2.6326;.288,-2.3302,-.4634;1.8031,1.1026,1.1136;1.5166,-2.3297,.4878; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1282.0449594651 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 3.032e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.5581,-2.53,.4535;-2.1074,-1.1052,2.5649;.4674,-.2514,-2.3308;-.352,-1.8225,-2.0768;-.2904,-2.4844,-2.7729;-2.8675,-3.2577,.6476;-2.9495,-2.6716,1.4338;-1.3146,-1.7056,-1.901;-1.9326,-3.4915,.6241;-2.9841,-1.5004,2.7485;-3.6045,-.8535,2.3963;.9368,.6038,-2.3795;.2906,1.2664,-2.0619;2.6508,.689,-.3213;2.0118,.6097,-1.0749;3.088,1.5555,-.4676;-2.9155,-1.4726,-1.3434;-3.6297,-1.6706,-1.9576;-2.9678,-2.1557,-.6273;3.3914,3.3127,-.7382;2.531,3.5836,-.3482;3.257,3.3904,-1.6878;-.6106,-.5228,1.8313;-.1755,-1.2504,1.3243;.0824,.154,1.9833;-2.3338,.8297,.1505;-2.6349,.1187,-.4434;-1.7086,.374,.7548;.949,3.8471,.4288;1.0474,3.1472,1.0961;.3178,3.4572,-.2062;-.7836,2.4524,-1.2772;-1.388,1.8683,-.7479;-1.3526,2.9314,-1.8879;3.2501,-1.8483,.5219;3.6351,-2.3142,-.2265;3.1498,-.926,.2122;1.3105,1.4078,1.9144;1.9508,1.3732,2.6326;.288,-2.3302,-.4634;1.8031,1.1026,1.1136;1.5166,-2.3297,.4878; 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 3014 GEPOL Volume 1608.1443 GEPOL Surface-area 1251.2993 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.04798016 1282.04495947 -2350.09293963 -4029.16037034 1679.06743071 -0.09866982 -2129.34434457 1061.29636441 2.00636167 69.999948350846 69.999948350846 139.999896701692 -70.155616993244 -6.264627699899 -76.420244693143 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9497 0.5324 0.5432 8.8938 0.5292 8.9120 0.5409 0.5236 0.5442 8.9093 0.5426 8.9527 0.5461 8.9407 0.5390 0.5408 8.8984 0.5277 0.5275 8.9145 0.5478 0.5435 8.9495 0.5411 0.5335 8.9479 0.5443 0.5446 8.9360 0.5520 0.5461 8.9004 0.5277 0.5333 8.9123 0.5416 0.5343 8.8979 0.5326 0.5448 0.5303 0.5501 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9497 0.4676 0.4568 -0.8938 0.4708 -0.9120 0.4591 0.4764 0.4558 -0.9093 0.4574 -0.9527 0.4539 -0.9407 0.4610 0.4592 -0.8984 0.4723 0.4725 -0.9145 0.4522 0.4565 -0.9495 0.4589 0.4665 -0.9479 0.4557 0.4554 -0.9360 0.4480 0.4539 -0.9004 0.4723 0.4667 -0.9123 0.4584 0.4657 -0.8979 0.4674 0.4552 0.4697 0.4499 1.5944 0.8037 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0.6310 0.6631 0.1260 0.1641 0.1494 0.7601 0.6224 0.1168 0.6657 0.7769 0.1569 0.6400 0.6585 0.1473 0.1443 0.6963 0.6676 0.1799 0.7116 0.6935 0.1074 0.1239 0.6191 0.7650 0.7755 0.6756 0.1500 0.7656 0.6316 0 23 0 39 0 41 1 9 1 22 2 3 2 11 3 4 3 7 3 39 5 6 5 8 5 18 6 9 7 16 9 10 11 12 11 14 12 31 13 14 13 15 13 36 13 40 15 19 16 17 16 18 16 26 19 20 19 21 20 28 22 23 22 24 22 27 24 37 25 26 25 27 25 32 28 29 28 30 29 37 30 31 31 32 31 33 34 35 34 36 34 41 37 38 37 40 -0.018588263 -1067.934169995555 -0.84770 -0.36557 -1.21328 -0.81927 -0.26288 -1.08216 -3.08130 -0.17895 -3.26025 3.64312 9.26008 Orca 5.0.4 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.5602,-2.5286,.4549;-2.1066,-1.1073,2.5664;.4661,-.2528,-2.3296;-.3529,-1.824,-2.0751;-.2917,-2.4852,-2.7718;-2.8699,-3.2557,.6481;-2.9466,-2.6732,1.4375;-1.3156,-1.7051,-1.9;-1.9365,-3.4932,.619;-2.985,-1.4989,2.7499;-3.6027,-.8522,2.3932;.9373,.6015,-2.3787;.2918,1.2654,-2.0617;2.6507,.6893,-.3211;2.0109,.6096,-1.074;3.0876,1.556,-.4676;-2.9149,-1.4718,-1.3447;-3.6286,-1.6699,-1.9592;-2.9687,-2.152,-.626;3.3902,3.3124,-.7372;2.5295,3.5833,-.3477;3.2557,3.3904,-1.6867;-.6113,-.5226,1.8317;-.1744,-1.2504,1.3266;.0813,.1547,1.9837;-2.3323,.8301,.1499;-2.6342,.1195,-.4441;-1.7062,.3739,.7529;.9478,3.8464,.4291;1.046,3.1465,1.0964;.3168,3.456,-.206;-.7814,2.4512,-1.2778;-1.3863,1.8673,-.7485;-1.3503,2.9306,-1.8882;3.2502,-1.8461,.5199;3.6352,-2.3117,-.2286;3.1498,-.9238,.21;1.31,1.4067,1.914;1.9497,1.3724,2.6327;.2871,-2.332,-.4619;1.8035,1.102,1.1134;1.5189,-2.3285,.4855; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1282.2434655257 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 3.029e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.5602,-2.5286,.4549;-2.1066,-1.1073,2.5664;.4661,-.2528,-2.3296;-.3529,-1.824,-2.0751;-.2917,-2.4852,-2.7718;-2.8699,-3.2557,.6481;-2.9466,-2.6732,1.4375;-1.3156,-1.7051,-1.9;-1.9365,-3.4932,.619;-2.985,-1.4989,2.7499;-3.6027,-.8522,2.3932;.9373,.6015,-2.3787;.2918,1.2654,-2.0617;2.6507,.6893,-.3211;2.0109,.6096,-1.074;3.0876,1.556,-.4676;-2.9149,-1.4718,-1.3447;-3.6286,-1.6699,-1.9592;-2.9687,-2.152,-.626;3.3902,3.3124,-.7372;2.5295,3.5833,-.3477;3.2557,3.3904,-1.6867;-.6113,-.5226,1.8317;-.1744,-1.2504,1.3266;.0813,.1547,1.9837;-2.3323,.8301,.1499;-2.6342,.1195,-.4441;-1.7062,.3739,.7529;.9478,3.8464,.4291;1.046,3.1465,1.0964;.3168,3.456,-.206;-.7814,2.4512,-1.2778;-1.3863,1.8673,-.7485;-1.3503,2.9306,-1.8882;3.2502,-1.8461,.5199;3.6352,-2.3117,-.2286;3.1498,-.9238,.21;1.31,1.4067,1.914;1.9497,1.3724,2.6327;.2871,-2.332,-.4619;1.8035,1.102,1.1134;1.5189,-2.3285,.4855; 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 3017 GEPOL Volume 1607.7744 GEPOL Surface-area 1250.9668 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04812287 1282.24346553 -2350.29158839 -4029.55638408 1679.26479569 -0.09868530 -2129.34784210 1061.29971923 2.00635862 69.999948687459 69.999948687459 139.999897374918 -70.155776102845 -6.264752141227 -76.420528244072 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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0.6307 0.6629 0.1263 0.1642 0.1496 0.7599 0.6224 0.1167 0.6656 0.7770 0.1570 0.6401 0.6584 0.1475 0.1445 0.6963 0.6675 0.1800 0.7117 0.6933 0.1074 0.1241 0.6189 0.7649 0.7756 0.6751 0.1503 0.7657 0.6314 0 23 0 39 0 41 1 9 1 22 2 3 2 11 3 4 3 7 3 39 5 6 5 8 5 18 6 9 7 16 9 10 11 12 11 14 12 31 13 14 13 15 13 36 13 40 15 19 16 17 16 18 16 26 19 20 19 21 20 28 22 23 22 24 22 27 24 37 25 26 25 27 25 32 28 29 28 30 29 37 30 31 31 32 31 33 34 35 34 36 34 41 37 38 37 40 -0.018594488 -1067.934269291402 -0.84538 -0.36758 -1.21296 -0.82386 -0.26050 -1.08436 -3.08840 -0.17993 -3.26832 3.65090 9.27984 Orca 5.0.4 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.5623,-2.5285,.4557;-2.1069,-1.1074,2.5649;.4666,-.255,-2.3283;-.3532,-1.8252,-2.0734;-.2932,-2.4864,-2.7702;-2.8722,-3.2535,.6469;-2.9472,-2.6722,1.4369;-1.3159,-1.703,-1.8997;-1.9407,-3.4958,.62;-2.9848,-1.4999,2.749;-3.6034,-.8506,2.3989;.9378,.5993,-2.3785;.2929,1.2639,-2.062;2.6502,.6899,-.3208;2.0116,.6086,-1.0747;3.0873,1.5566,-.4679;-2.9145,-1.4706,-1.3449;-3.6274,-1.6674,-1.9607;-2.9681,-2.1534,-.6291;3.3893,3.3128,-.7368;2.5291,3.5831,-.3458;3.2529,3.3901,-1.6861;-.6112,-.5232,1.8323;-.1735,-1.2507,1.3273;.0805,.1555,1.9836;-2.3298,.8306,.1495;-2.6353,.1201,-.4429;-1.7047,.3733,.7527;.9467,3.8456,.4296;1.0439,3.1456,1.0968;.3169,3.4554,-.207;-.7792,2.4503,-1.2788;-1.3839,1.867,-.7483;-1.3485,2.9289,-1.8895;3.2521,-1.8447,.5178;3.6333,-2.3085,-.2337;3.1497,-.9215,.2104;1.3094,1.4059,1.9139;1.949,1.3718,2.6328;.2881,-2.3319,-.4606;1.8034,1.1018,1.1133;1.5207,-2.3261,.4857; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1282.4075546090 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 3.026e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.5623,-2.5285,.4557;-2.1069,-1.1074,2.5649;.4666,-.255,-2.3283;-.3532,-1.8252,-2.0734;-.2932,-2.4864,-2.7702;-2.8722,-3.2535,.6469;-2.9472,-2.6722,1.4369;-1.3159,-1.703,-1.8997;-1.9407,-3.4958,.62;-2.9848,-1.4999,2.749;-3.6034,-.8506,2.3989;.9378,.5993,-2.3785;.2929,1.2639,-2.062;2.6502,.6899,-.3208;2.0116,.6086,-1.0747;3.0873,1.5566,-.4679;-2.9145,-1.4706,-1.3449;-3.6274,-1.6674,-1.9607;-2.9681,-2.1534,-.6291;3.3893,3.3128,-.7368;2.5291,3.5831,-.3458;3.2529,3.3901,-1.6861;-.6112,-.5232,1.8323;-.1735,-1.2507,1.3273;.0805,.1555,1.9836;-2.3298,.8306,.1495;-2.6353,.1201,-.4429;-1.7047,.3733,.7527;.9467,3.8456,.4296;1.0439,3.1456,1.0968;.3169,3.4554,-.207;-.7792,2.4503,-1.2788;-1.3839,1.867,-.7483;-1.3485,2.9289,-1.8895;3.2521,-1.8447,.5178;3.6333,-2.3085,-.2337;3.1497,-.9215,.2104;1.3094,1.4059,1.9139;1.949,1.3718,2.6328;.2881,-2.3319,-.4606;1.8034,1.1018,1.1133;1.5207,-2.3261,.4857; 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 3013 GEPOL Volume 1607.5570 GEPOL Surface-area 1250.8625 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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0.6304 0.6627 0.1266 0.1643 0.1497 0.7599 0.6223 0.1166 0.6655 0.7770 0.1571 0.6401 0.6581 0.1476 0.1446 0.6963 0.6673 0.1802 0.7117 0.6931 0.1073 0.1243 0.6186 0.7649 0.7756 0.6748 0.1505 0.7656 0.6313 0 23 0 39 0 41 1 9 1 22 2 3 2 11 3 4 3 7 3 39 5 6 5 8 5 18 6 9 7 16 9 10 11 12 11 14 12 31 13 14 13 15 13 36 13 40 15 19 16 17 16 18 16 26 19 20 19 21 20 28 22 23 22 24 22 27 24 37 25 26 25 27 25 32 28 29 28 30 29 37 30 31 31 32 31 33 34 35 34 36 34 41 37 38 37 40 -0.018598310 -1067.934239510954 -0.85625 -0.37025 -1.22650 -0.82018 -0.25877 -1.07896 -3.08462 -0.17998 -3.26460 3.65049 9.27880 Orca 5.0.4 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.5629,-2.5283,.4559;-2.1066,-1.1071,2.5651;.4675,-.256,-2.328;-.3531,-1.8252,-2.0731;-.2917,-2.4863,-2.7699;-2.8743,-3.2528,.6465;-2.9488,-2.6704,1.4357;-1.316,-1.7061,-1.8987;-1.943,-3.4964,.6209;-2.9843,-1.4998,2.7497;-3.6033,-.8516,2.3982;.938,.5986,-2.3785;.293,1.2632,-2.0621;2.6501,.6901,-.3209;2.0106,.6091,-1.0742;3.0867,1.5572,-.4676;-2.9141,-1.4706,-1.3455;-3.6271,-1.6677,-1.961;-2.9708,-2.1505,-.6271;3.3882,3.3132,-.7363;2.5275,3.5832,-.3462;3.2532,3.3904,-1.6857;-.6109,-.5233,1.8324;-.1739,-1.2509,1.3268;.0813,.1548,1.9839;-2.3296,.8306,.1497;-2.6323,.1205,-.4446;-1.7048,.3737,.7536;.946,3.8455,.4301;1.0446,3.1454,1.0971;.316,3.455,-.2061;-.7786,2.4498,-1.2785;-1.3836,1.8662,-.7486;-1.3472,2.9284,-1.8897;3.2524,-1.8436,.5162;3.6344,-2.3084,-.2342;3.1504,-.9207,.2075;1.3094,1.4056,1.9141;1.9492,1.3712,2.6327;.2889,-2.3315,-.4604;1.8029,1.1015,1.1132;1.5212,-2.3256,.486; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1282.4581286839 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 3.026e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.5629,-2.5283,.4559;-2.1066,-1.1071,2.5651;.4675,-.256,-2.328;-.3531,-1.8252,-2.0731;-.2917,-2.4863,-2.7699;-2.8743,-3.2528,.6465;-2.9488,-2.6704,1.4357;-1.316,-1.7061,-1.8987;-1.943,-3.4964,.6209;-2.9843,-1.4998,2.7497;-3.6033,-.8516,2.3982;.938,.5986,-2.3785;.293,1.2632,-2.0621;2.6501,.6901,-.3209;2.0106,.6091,-1.0742;3.0867,1.5572,-.4676;-2.9141,-1.4706,-1.3455;-3.6271,-1.6677,-1.961;-2.9708,-2.1505,-.6271;3.3882,3.3132,-.7363;2.5275,3.5832,-.3462;3.2532,3.3904,-1.6857;-.6109,-.5233,1.8324;-.1739,-1.2509,1.3268;.0813,.1548,1.9839;-2.3296,.8306,.1497;-2.6323,.1205,-.4446;-1.7048,.3737,.7536;.946,3.8455,.4301;1.0446,3.1454,1.0971;.316,3.455,-.2061;-.7786,2.4498,-1.2785;-1.3836,1.8662,-.7486;-1.3472,2.9284,-1.8897;3.2524,-1.8436,.5162;3.6344,-2.3084,-.2342;3.1504,-.9207,.2075;1.3094,1.4056,1.9141;1.9492,1.3712,2.6327;.2889,-2.3315,-.4604;1.8029,1.1015,1.1132;1.5212,-2.3256,.486; 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 3011 GEPOL Volume 1607.3606 GEPOL Surface-area 1250.7028 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04814468 1282.45812868 -2350.50627337 -4029.98689551 1679.48062214 -0.09870338 -2129.35007450 1061.30192982 2.00635655 69.999944875610 69.999944875610 139.999889751219 -70.156324920396 -6.264929271034 -76.421254191430 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9502 0.5323 0.5433 8.8941 0.5294 8.9120 0.5408 0.5234 0.5442 8.9094 0.5426 8.9528 0.5459 8.9410 0.5388 0.5406 8.8984 0.5275 0.5273 8.9144 0.5477 0.5436 8.9496 0.5412 0.5334 8.9479 0.5442 0.5445 8.9362 0.5521 0.5460 8.9004 0.5274 0.5332 8.9126 0.5418 0.5340 8.8980 0.5326 0.5449 0.5301 0.5501 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9502 0.4677 0.4567 -0.8941 0.4706 -0.9120 0.4592 0.4766 0.4558 -0.9094 0.4574 -0.9528 0.4541 -0.9410 0.4612 0.4594 -0.8984 0.4725 0.4727 -0.9144 0.4523 0.4564 -0.9496 0.4588 0.4666 -0.9479 0.4558 0.4555 -0.9362 0.4479 0.4540 -0.9004 0.4726 0.4668 -0.9126 0.4582 0.4660 -0.8980 0.4674 0.4551 0.4699 0.4499 1.5935 0.8036 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0.6302 0.6625 0.1268 0.1643 0.1498 0.7598 0.6223 0.1166 0.6654 0.7770 0.1572 0.6400 0.6580 0.1476 0.1447 0.6963 0.6673 0.1803 0.7117 0.6929 0.1073 0.1244 0.6184 0.7649 0.7756 0.6745 0.1506 0.7656 0.6312 0 23 0 39 0 41 1 9 1 22 2 3 2 11 3 4 3 7 3 39 5 6 5 8 5 18 6 9 7 16 9 10 11 12 11 14 12 31 13 14 13 15 13 36 13 40 15 19 16 17 16 18 16 26 19 20 19 21 20 28 22 23 22 24 22 27 24 37 25 26 25 27 25 32 28 29 28 30 29 37 30 31 31 32 31 33 34 35 34 36 34 41 37 38 37 40 -0.018599905 -1067.934245405841 -0.85422 -0.37118 -1.22540 -0.82293 -0.25833 -1.08127 -3.08529 -0.18035 -3.26564 3.65173 9.28196 Orca 5.0.4 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.5629,-2.5283,.4559;-2.1066,-1.1071,2.5651;.4675,-.256,-2.328;-.3531,-1.8252,-2.0731;-.2917,-2.4863,-2.7699;-2.8743,-3.2528,.6465;-2.9488,-2.6704,1.4357;-1.316,-1.7061,-1.8987;-1.943,-3.4964,.6209;-2.9843,-1.4998,2.7497;-3.6033,-.8516,2.3982;.938,.5986,-2.3785;.293,1.2632,-2.0621;2.6501,.6901,-.3209;2.0106,.6091,-1.0742;3.0867,1.5572,-.4676;-2.9141,-1.4706,-1.3455;-3.6271,-1.6677,-1.961;-2.9708,-2.1505,-.6271;3.3882,3.3132,-.7363;2.5275,3.5832,-.3462;3.2532,3.3904,-1.6857;-.6109,-.5233,1.8324;-.1739,-1.2509,1.3268;.0813,.1548,1.9839;-2.3296,.8306,.1497;-2.6323,.1205,-.4446;-1.7048,.3737,.7536;.946,3.8455,.4301;1.0446,3.1454,1.0971;.316,3.455,-.2061;-.7786,2.4498,-1.2785;-1.3836,1.8662,-.7486;-1.3472,2.9284,-1.8897;3.2524,-1.8436,.5162;3.6344,-2.3084,-.2342;3.1504,-.9207,.2075;1.3094,1.4056,1.9141;1.9492,1.3712,2.6327;.2889,-2.3315,-.4604;1.8029,1.1015,1.1132;1.5212,-2.3256,.486; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1282.4581286839 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 3.026e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.5629,-2.5283,.4559;-2.1066,-1.1071,2.5651;.4675,-.256,-2.328;-.3531,-1.8252,-2.0731;-.2917,-2.4863,-2.7699;-2.8743,-3.2528,.6465;-2.9488,-2.6704,1.4357;-1.316,-1.7061,-1.8987;-1.943,-3.4964,.6209;-2.9843,-1.4998,2.7497;-3.6033,-.8516,2.3982;.938,.5986,-2.3785;.293,1.2632,-2.0621;2.6501,.6901,-.3209;2.0106,.6091,-1.0742;3.0867,1.5572,-.4676;-2.9141,-1.4706,-1.3455;-3.6271,-1.6677,-1.961;-2.9708,-2.1505,-.6271;3.3882,3.3132,-.7363;2.5275,3.5832,-.3462;3.2532,3.3904,-1.6857;-.6109,-.5233,1.8324;-.1739,-1.2509,1.3268;.0813,.1548,1.9839;-2.3296,.8306,.1497;-2.6323,.1205,-.4446;-1.7048,.3737,.7536;.946,3.8455,.4301;1.0446,3.1454,1.0971;.316,3.455,-.2061;-.7786,2.4498,-1.2785;-1.3836,1.8662,-.7486;-1.3472,2.9284,-1.8897;3.2524,-1.8436,.5162;3.6344,-2.3084,-.2342;3.1504,-.9207,.2075;1.3094,1.4056,1.9141;1.9492,1.3712,2.6327;.2889,-2.3315,-.4604;1.8029,1.1015,1.1132;1.5212,-2.3256,.486; 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 3011 GEPOL Volume 1607.3606 GEPOL Surface-area 1250.7028 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04818224 1282.45812868 -2350.50631093 -4029.98711260 1679.48080167 -0.09870322 -2129.35028017 1061.30209792 2.00635642 69.999944882712 69.999944882712 139.999889765424 -70.156249791288 -6.264929807656 -76.421179598944 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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