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:.2574,-1.1908,-1.167;1.6957,-1.8629,1.3668;2.1249,-1.1864,-1.7258;-2.4137,-1.8351,-1.3409;-2.7735,-2.6016,-1.7985;.8962,.8112,2.65;.9881,.7981,3.6078;-2.3931,-2.0743,-.3775;1.7977,1.0151,2.2909;.7434,-1.6954,1.4993;.7172,-.8238,1.9445;3.0627,-.9386,-1.701;3.0339,.0296,-1.5809;3.3205,1.1757,1.577;3.5238,.2328,1.4437;3.1219,1.4985,.6767;-3.6489,.5925,-1.5553;-3.2468,-.3006,-1.509;-3.4326,.9914,-.7078;3.4732,-1.585,.9059;3.3968,-1.4132,-.0621;4.1986,-2.2084,1.0099;-3.1152,.1134,2.0436;-3.8793,.2299,1.4708;-2.4505,.7729,1.7263;-1.8842,2.0076,-3.0898;-2.571,1.5037,-2.5989;-1.6421,1.427,-3.818;-1.2539,1.9089,1.3069;-.5104,1.6118,1.8646;-.917,1.778,.3961;-2.1863,-2.3051,1.2714;-1.2259,-2.2679,1.3809;-2.5085,-1.4333,1.6017;2.6538,1.7721,-1.0645;2.979,2.5115,-1.5865;1.6732,1.789,-1.148;-.0398,1.4962,-1.1404;.0246,.5121,-1.1669;-.6395,-1.521,-1.3733;-.6271,1.7385,-1.8916;.3863,-1.3722,-.21; 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 1292.9360430799 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 3.041e-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:.2574,-1.1908,-1.167;1.6957,-1.8629,1.3668;2.1249,-1.1864,-1.7258;-2.4137,-1.8351,-1.3409;-2.7735,-2.6016,-1.7985;.8962,.8112,2.65;.9881,.7981,3.6078;-2.3931,-2.0743,-.3775;1.7977,1.0151,2.2909;.7434,-1.6954,1.4993;.7172,-.8238,1.9445;3.0627,-.9386,-1.701;3.0339,.0296,-1.5809;3.3205,1.1757,1.577;3.5238,.2328,1.4437;3.1219,1.4985,.6767;-3.6489,.5925,-1.5553;-3.2468,-.3006,-1.509;-3.4326,.9914,-.7078;3.4732,-1.585,.9059;3.3968,-1.4132,-.0621;4.1986,-2.2084,1.0099;-3.1152,.1134,2.0436;-3.8793,.2299,1.4708;-2.4505,.7729,1.7263;-1.8842,2.0076,-3.0898;-2.571,1.5037,-2.5989;-1.6421,1.427,-3.818;-1.2539,1.9089,1.3069;-.5104,1.6118,1.8646;-.917,1.778,.3961;-2.1863,-2.3051,1.2714;-1.2259,-2.2679,1.3809;-2.5085,-1.4333,1.6017;2.6538,1.7721,-1.0645;2.979,2.5115,-1.5865;1.6732,1.789,-1.148;-.0398,1.4962,-1.1404;.0246,.5121,-1.1669;-.6395,-1.521,-1.3733;-.6271,1.7385,-1.8916;.3863,-1.3722,-.21; 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 2995 GEPOL Volume 1605.9979 GEPOL Surface-area 1233.9080 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05130128 1292.93604308 -2360.98734436 -4050.44859702 1689.46125266 -0.09529463 -2129.33457125 1061.28326997 2.00637721 70.000035536051 70.000035536051 140.000071072102 -70.152960919797 -6.265091152123 -76.418052071920 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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23.9419 24.4029 24.4960 24.5727 24.8233 25.0396 25.2236 25.4012 25.4875 25.7142 25.8982 26.2009 26.2506 26.5984 26.9346 27.1105 27.3652 27.6796 27.8476 27.9652 28.0978 28.2800 28.7339 28.8562 29.0181 29.2673 29.5708 29.9642 30.1968 30.2976 30.7447 30.8986 31.1213 31.3479 31.5153 31.7267 31.9605 32.3435 32.4879 32.7856 32.9519 33.1546 33.2368 33.3798 33.5550 33.7744 34.1935 34.3034 34.5509 34.8501 35.4585 35.7602 37.0679 37.3626 37.8193 38.3928 38.9313 39.3494 39.8319 40.3524 40.9839 45.8913 47.1890 47.6700 48.0132 48.1456 48.2151 48.2387 48.2828 48.3335 48.3794 48.4041 48.4617 48.4779 48.4973 48.5144 48.5570 48.5903 48.6257 48.6957 48.7258 48.7451 48.7952 48.8226 48.8315 48.8652 48.9254 48.9410 48.9736 49.0500 49.1289 49.1714 49.2039 49.2714 49.3463 49.5570 49.8785 50.2771 50.6123 51.1773 51.4918 51.8051 52.0725 52.6988 53.1222 53.2783 53.4543 53.5794 53.8501 54.0930 54.1611 54.5642 54.8678 54.9637 55.5627 55.8001 56.1642 67.8204 68.1944 68.5040 68.8090 68.9579 69.2433 69.5465 69.5983 69.8535 70.1226 70.2619 70.7779 71.3062 72.6150 73.9546 74.0272 74.1779 74.5629 74.7222 74.8443 74.9149 75.1202 75.2507 75.3019 75.5836 75.6899 75.8526 76.2479 686.5970 688.6611 688.8262 691.3839 692.1404 692.5107 693.7625 694.3219 695.1095 695.4617 696.2099 696.2817 696.8106 697.4435 -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 -0.937775 0.459608 0.455176 -0.900051 0.470662 -0.899073 0.468987 0.471361 0.470041 -0.934487 0.458246 -0.928372 0.454613 -0.935857 0.451632 0.458224 -0.916285 0.463518 0.456191 -0.901433 0.463406 0.467693 -0.922677 0.458718 0.462163 -0.913438 0.458793 0.457650 -0.954062 0.456920 0.453085 -0.936871 0.454498 0.458409 -0.896686 0.470070 0.471974 -0.940537 0.463222 0.463992 0.459615 0.459136 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 8.9378 0.5404 0.5448 8.9001 0.5293 8.8991 0.5310 0.5286 0.5300 8.9345 0.5418 8.9284 0.5454 8.9359 0.5484 0.5418 8.9163 0.5365 0.5438 8.9014 0.5366 0.5323 8.9227 0.5413 0.5378 8.9134 0.5412 0.5423 8.9541 0.5431 0.5469 8.9369 0.5455 0.5416 8.8967 0.5299 0.5280 8.9405 0.5368 0.5360 0.5404 0.5409 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 -0.9378 0.4596 0.4552 -0.9001 0.4707 -0.8991 0.4690 0.4714 0.4700 -0.9345 0.4582 -0.9284 0.4546 -0.9359 0.4516 0.4582 -0.9163 0.4635 0.4562 -0.9014 0.4634 0.4677 -0.9227 0.4587 0.4622 -0.9134 0.4588 0.4577 -0.9541 0.4569 0.4531 -0.9369 0.4545 0.4584 -0.8967 0.4701 0.4720 -0.9405 0.4632 0.4640 0.4596 0.4591 1.6413 0.8096 0.8083 1.6923 0.7639 1.6887 0.7647 0.8036 0.8059 1.6339 0.8142 1.6189 0.8154 1.6124 0.8172 0.8123 1.6264 0.8100 0.7836 1.6765 0.8111 0.7669 1.6181 0.7768 0.8153 1.6293 0.8154 0.7750 1.5885 0.8122 0.8210 1.6087 0.8051 0.8169 1.6887 0.7645 0.7998 1.6472 0.8102 0.8087 0.8180 0.8147 1.6413 0.8096 0.8083 1.6923 0.7639 1.6887 0.7647 0.8036 0.8059 1.6339 0.8142 1.6189 0.8154 1.6124 0.8172 0.8123 1.6264 0.8100 0.7836 1.6765 0.8111 0.7669 1.6181 0.7768 0.8153 1.6293 0.8154 0.7750 1.5885 0.8122 0.8210 1.6087 0.8051 0.8169 1.6887 0.7645 0.7998 1.6472 0.8102 0.8087 0.8180 0.8147 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1664 0.6709 0.6545 0.6858 0.1207 0.7149 0.7615 0.6164 0.1399 0.1338 0.7628 0.6226 0.1386 0.1238 0.1816 0.1798 0.6731 0.1526 0.6934 0.1677 0.1221 0.7004 0.6879 0.1160 0.1250 0.6689 0.7648 0.1532 0.6396 0.7645 0.7692 0.6420 0.1638 0.1710 0.6614 0.7761 0.1619 0.6888 0.6784 0.1425 0.7282 0.6540 0.7622 0.6433 0.1525 0.6381 0.6542 0 38 0 39 0 41 1 9 1 19 2 11 3 4 3 7 3 17 3 39 5 6 5 8 5 10 5 29 7 31 8 13 9 10 9 41 11 12 11 20 12 34 13 14 13 15 14 19 15 34 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 33 24 28 25 26 25 27 25 40 28 29 28 30 30 37 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.018922496 -1067.934786937465 0.92692 0.15727 1.08418 -1.06595 -0.06412 -1.13007 -0.96912 -0.12995 -1.09908 1.91324 4.86307 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:.2572,-1.1908,-1.1663;1.6951,-1.8632,1.367;2.123,-1.1843,-1.7259;-2.4123,-1.8395,-1.3409;-2.7728,-2.6065,-1.7973;.8964,.811,2.65;.9889,.797,3.6078;-2.3983,-2.0741,-.376;1.7977,1.0153,2.2911;.7431,-1.6962,1.501;.7182,-.8241,1.9456;3.0614,-.9377,-1.7031;3.0326,.0303,-1.5817;3.3215,1.1752,1.5774;3.5241,.2323,1.4422;3.1215,1.4984,.6776;-3.6463,.5917,-1.5556;-3.2457,-.3026,-1.5104;-3.4323,.9871,-.7049;3.4733,-1.5852,.9034;3.3958,-1.4121,-.0642;4.2,-2.2072,1.0055;-3.1163,.1151,2.0417;-3.8783,.2348,1.467;-2.4506,.7741,1.7256;-1.8831,2.0083,-3.0905;-2.5701,1.504,-2.5994;-1.6373,1.4282,-3.8177;-1.253,1.9111,1.3074;-.5104,1.6125,1.8664;-.9156,1.7789,.3971;-2.1892,-2.3058,1.2728;-1.2286,-2.2683,1.3819;-2.5113,-1.4335,1.6015;2.6543,1.774,-1.0642;2.9789,2.5147,-1.5854;1.6735,1.7905,-1.1471;-.0386,1.4958,-1.1405;.023,.5112,-1.1652;-.6389,-1.5229,-1.3724;-.6269,1.7376,-1.891;.386,-1.373,-.2093; 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 1292.7493227286 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 3.046e-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:.2572,-1.1908,-1.1663;1.6951,-1.8632,1.367;2.123,-1.1843,-1.7259;-2.4123,-1.8395,-1.3409;-2.7728,-2.6065,-1.7973;.8964,.811,2.65;.9889,.797,3.6078;-2.3983,-2.0741,-.376;1.7977,1.0153,2.2911;.7431,-1.6962,1.501;.7182,-.8241,1.9456;3.0614,-.9377,-1.7031;3.0326,.0303,-1.5817;3.3215,1.1752,1.5774;3.5241,.2323,1.4422;3.1215,1.4984,.6776;-3.6463,.5917,-1.5556;-3.2457,-.3026,-1.5104;-3.4323,.9871,-.7049;3.4733,-1.5852,.9034;3.3958,-1.4121,-.0642;4.2,-2.2072,1.0055;-3.1163,.1151,2.0417;-3.8783,.2348,1.467;-2.4506,.7741,1.7256;-1.8831,2.0083,-3.0905;-2.5701,1.504,-2.5994;-1.6373,1.4282,-3.8177;-1.253,1.9111,1.3074;-.5104,1.6125,1.8664;-.9156,1.7789,.3971;-2.1892,-2.3058,1.2728;-1.2286,-2.2683,1.3819;-2.5113,-1.4335,1.6015;2.6543,1.774,-1.0642;2.9789,2.5147,-1.5854;1.6735,1.7905,-1.1471;-.0386,1.4958,-1.1405;.023,.5112,-1.1652;-.6389,-1.5229,-1.3724;-.6269,1.7376,-1.891;.386,-1.373,-.2093; 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 2995 GEPOL Volume 1606.2807 GEPOL Surface-area 1234.1163 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05122913 1292.74932273 -2360.80055186 -4050.06623906 1689.26568721 -0.09544872 -2129.32587123 1061.27464210 2.00638533 70.000034768783 70.000034768783 140.000069537565 -70.151983964040 -6.264942763855 -76.416926727895 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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69.8513 70.1201 70.2562 70.7655 71.2979 72.6120 73.9459 74.0243 74.1760 74.5654 74.7315 74.8081 74.9105 75.0904 75.2329 75.2678 75.5659 75.6653 75.8313 76.2359 686.5970 688.6591 688.8187 691.3825 692.1364 692.5078 693.7568 694.3202 695.1109 695.4569 696.2006 696.2704 696.8060 697.4396 -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 -0.937683 0.459541 0.455174 -0.900049 0.470665 -0.898986 0.469020 0.471311 0.470045 -0.934442 0.458207 -0.928349 0.454541 -0.935838 0.451603 0.458162 -0.916045 0.463437 0.456169 -0.901484 0.463346 0.467697 -0.922571 0.458745 0.462069 -0.913546 0.458858 0.457635 -0.954021 0.456939 0.453023 -0.936800 0.454493 0.458457 -0.896765 0.470053 0.471960 -0.940543 0.463236 0.464042 0.459560 0.459135 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 8.9377 0.5405 0.5448 8.9000 0.5293 8.8990 0.5310 0.5287 0.5300 8.9344 0.5418 8.9283 0.5455 8.9358 0.5484 0.5418 8.9160 0.5366 0.5438 8.9015 0.5367 0.5323 8.9226 0.5413 0.5379 8.9135 0.5411 0.5424 8.9540 0.5431 0.5470 8.9368 0.5455 0.5415 8.8968 0.5299 0.5280 8.9405 0.5368 0.5360 0.5404 0.5409 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 -0.9377 0.4595 0.4552 -0.9000 0.4707 -0.8990 0.4690 0.4713 0.4700 -0.9344 0.4582 -0.9283 0.4545 -0.9358 0.4516 0.4582 -0.9160 0.4634 0.4562 -0.9015 0.4633 0.4677 -0.9226 0.4587 0.4621 -0.9135 0.4589 0.4576 -0.9540 0.4569 0.4530 -0.9368 0.4545 0.4585 -0.8968 0.4701 0.4720 -0.9405 0.4632 0.4640 0.4596 0.4591 1.6415 0.8096 0.8083 1.6923 0.7639 1.6889 0.7647 0.8036 0.8059 1.6338 0.8142 1.6190 0.8154 1.6124 0.8172 0.8123 1.6267 0.8100 0.7838 1.6764 0.8111 0.7669 1.6183 0.7768 0.8154 1.6291 0.8153 0.7751 1.5886 0.8121 0.8211 1.6088 0.8051 0.8168 1.6886 0.7645 0.7998 1.6472 0.8102 0.8086 0.8180 0.8146 1.6415 0.8096 0.8083 1.6923 0.7639 1.6889 0.7647 0.8036 0.8059 1.6338 0.8142 1.6190 0.8154 1.6124 0.8172 0.8123 1.6267 0.8100 0.7838 1.6764 0.8111 0.7669 1.6183 0.7768 0.8154 1.6291 0.8153 0.7751 1.5886 0.8121 0.8211 1.6088 0.8051 0.8168 1.6886 0.7645 0.7998 1.6472 0.8102 0.8086 0.8180 0.8146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1664 0.6709 0.6546 0.6861 0.1205 0.7148 0.7614 0.6165 0.1396 0.1338 0.7628 0.6227 0.1387 0.1238 0.1815 0.1797 0.6731 0.1525 0.6935 0.1678 0.1220 0.7004 0.6880 0.1161 0.1250 0.6692 0.7647 0.1532 0.6396 0.7645 0.7692 0.6422 0.1636 0.1710 0.6612 0.7760 0.1619 0.6888 0.6786 0.1423 0.7284 0.6540 0.7622 0.6433 0.1526 0.6381 0.6542 0 38 0 39 0 41 1 9 1 19 2 11 3 4 3 7 3 17 3 39 5 6 5 8 5 10 5 29 7 31 8 13 9 10 9 41 11 12 11 20 12 34 13 14 13 15 14 19 15 34 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 33 24 28 25 26 25 27 25 40 28 29 28 30 30 37 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.018918234 -1067.934752542202 0.91933 0.15424 1.07357 -1.06429 -0.06562 -1.12992 -0.96301 -0.12860 -1.09161 1.90286 4.83668 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:.256,-1.1925,-1.1649;1.694,-1.8644,1.3693;2.1183,-1.1795,-1.7285;-2.4133,-1.8482,-1.34;-2.7722,-2.6147,-1.7985;.8962,.8096,2.6503;.9894,.7955,3.608;-2.3926,-2.0875,-.3763;1.7976,1.0139,2.2919;.742,-1.698,1.5035;.7187,-.8256,1.9482;3.0576,-.9347,-1.7067;3.0281,.0332,-1.5853;3.3226,1.1743,1.5786;3.5251,.2316,1.4413;3.1236,1.4976,.6785;-3.6427,.589,-1.5564;-3.2438,-.3064,-1.5101;-3.4255,.984,-.705;3.4735,-1.5839,.8977;3.394,-1.4108,-.0697;4.2007,-2.2057,.9969;-3.118,.1197,2.0395;-3.8788,.2435,1.464;-2.4531,.7791,1.7229;-1.8798,2.0082,-3.0902;-2.5671,1.5029,-2.5994;-1.6305,1.4315,-3.8189;-1.2511,1.915,1.3096;-.5079,1.6159,1.8688;-.9141,1.783,.3993;-2.1966,-2.3061,1.2763;-1.2359,-2.2696,1.3871;-2.5177,-1.4324,1.6015;2.6543,1.779,-1.0622;2.9781,2.5204,-1.5833;1.6732,1.7937,-1.1456;-.0369,1.4939,-1.1386;.0251,.5091,-1.1668;-.6404,-1.525,-1.3694;-.6248,1.7369,-1.8889;.3843,-1.3736,-.2076; 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 1292.4285692537 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 3.048e-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 0.013 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:.256,-1.1925,-1.1649;1.694,-1.8644,1.3693;2.1183,-1.1795,-1.7285;-2.4133,-1.8482,-1.34;-2.7722,-2.6147,-1.7985;.8962,.8096,2.6503;.9894,.7955,3.608;-2.3926,-2.0875,-.3763;1.7976,1.0139,2.2919;.742,-1.698,1.5035;.7187,-.8256,1.9482;3.0576,-.9347,-1.7067;3.0281,.0332,-1.5853;3.3226,1.1743,1.5786;3.5251,.2316,1.4413;3.1236,1.4976,.6785;-3.6427,.589,-1.5564;-3.2438,-.3064,-1.5101;-3.4255,.984,-.705;3.4735,-1.5839,.8977;3.394,-1.4108,-.0697;4.2007,-2.2057,.9969;-3.118,.1197,2.0395;-3.8788,.2435,1.464;-2.4531,.7791,1.7229;-1.8798,2.0082,-3.0902;-2.5671,1.5029,-2.5994;-1.6305,1.4315,-3.8189;-1.2511,1.915,1.3096;-.5079,1.6159,1.8688;-.9141,1.783,.3993;-2.1966,-2.3061,1.2763;-1.2359,-2.2696,1.3871;-2.5177,-1.4324,1.6015;2.6543,1.779,-1.0622;2.9781,2.5204,-1.5833;1.6732,1.7937,-1.1456;-.0369,1.4939,-1.1386;.0251,.5091,-1.1668;-.6404,-1.525,-1.3694;-.6248,1.7369,-1.8889;.3843,-1.3736,-.2076; 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 2993 GEPOL Volume 1606.6136 GEPOL Surface-area 1234.7433 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05125606 1292.42856925 -2360.47982531 -4049.43092538 1688.95110007 -0.09541885 -2129.31841995 1061.26716389 2.00639245 70.000039148095 70.000039148095 140.000078296190 -70.150498504469 -6.264715845232 -76.415214349700 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 8.9374 0.5407 0.5447 8.9001 0.5294 8.8988 0.5309 0.5287 0.5300 8.9342 0.5418 8.9281 0.5457 8.9358 0.5485 0.5420 8.9157 0.5368 0.5439 8.9016 0.5368 0.5325 8.9223 0.5414 0.5381 8.9137 0.5410 0.5423 8.9540 0.5431 0.5470 8.9362 0.5456 0.5415 8.8969 0.5300 0.5280 8.9405 0.5367 0.5359 0.5406 0.5410 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 -0.9374 0.4593 0.4553 -0.9001 0.4706 -0.8988 0.4691 0.4713 0.4700 -0.9342 0.4582 -0.9281 0.4543 -0.9358 0.4515 0.4580 -0.9157 0.4632 0.4561 -0.9016 0.4632 0.4675 -0.9223 0.4586 0.4619 -0.9137 0.4590 0.4577 -0.9540 0.4569 0.4530 -0.9362 0.4544 0.4585 -0.8969 0.4700 0.4720 -0.9405 0.4633 0.4641 0.4594 0.4590 1.6419 0.8097 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0.6731 0.1525 0.6940 0.1679 0.1218 0.7004 0.6882 0.1162 0.1250 0.6698 0.7645 0.1531 0.6397 0.7647 0.7693 0.6427 0.1633 0.1707 0.6611 0.7758 0.1619 0.6887 0.6789 0.1420 0.7290 0.6544 0.7623 0.6431 0.1527 0.6381 0.6543 0 38 0 39 0 41 1 9 1 19 2 11 3 4 3 7 3 17 3 39 5 6 5 8 5 10 5 29 7 31 8 13 9 10 9 41 11 12 11 20 12 34 13 14 13 15 14 19 15 34 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 33 24 28 25 26 25 27 25 40 28 29 28 30 30 37 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.018905442 -1067.934866216638 0.93072 0.14737 1.07808 -1.06007 -0.06926 -1.12933 -0.97263 -0.12777 -1.10040 1.91011 4.85512 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:.2555,-1.1924,-1.1636;1.6932,-1.8651,1.3696;2.1157,-1.1773,-1.7295;-2.4123,-1.8522,-1.3397;-2.7711,-2.6194,-1.797;.8964,.8088,2.6504;.9895,.7947,3.6081;-2.3967,-2.0877,-.375;1.7978,1.0129,2.2922;.7414,-1.699,1.5048;.7183,-.8261,1.9488;3.0553,-.9331,-1.709;3.0267,.0348,-1.5871;3.3232,1.1739,1.5788;3.5251,.2311,1.4407;3.1242,1.498,.6791;-3.6402,.5866,-1.5583;-3.241,-.3084,-1.512;-3.4223,.9818,-.7076;3.4732,-1.5834,.8948;3.3933,-1.4095,-.0726;4.201,-2.2047,.9931;-3.1185,.1217,2.0394;-3.8793,.2469,1.4641;-2.453,.7806,1.7233;-1.8781,2.008,-3.0897;-2.5649,1.5016,-2.5998;-1.628,1.4327,-3.8191;-1.25,1.917,1.3108;-.5072,1.617,1.8696;-.9135,1.7843,.4005;-2.1995,-2.3064,1.2773;-1.239,-2.2704,1.3885;-2.52,-1.4322,1.6019;2.6541,1.7808,-1.0613;2.9774,2.5226,-1.5821;1.673,1.7948,-1.1447;-.036,1.494,-1.1376;.0258,.5091,-1.1648;-.6402,-1.5264,-1.369;-.6231,1.7363,-1.8887;.3836,-1.3748,-.2065; 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 1292.3653311760 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 3.049e-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:.2555,-1.1924,-1.1636;1.6932,-1.8651,1.3696;2.1157,-1.1773,-1.7295;-2.4123,-1.8522,-1.3397;-2.7711,-2.6194,-1.797;.8964,.8088,2.6504;.9895,.7947,3.6081;-2.3967,-2.0877,-.375;1.7978,1.0129,2.2922;.7414,-1.699,1.5048;.7183,-.8261,1.9488;3.0553,-.9331,-1.709;3.0267,.0348,-1.5871;3.3232,1.1739,1.5788;3.5251,.2311,1.4407;3.1242,1.498,.6791;-3.6402,.5866,-1.5583;-3.241,-.3084,-1.512;-3.4223,.9818,-.7076;3.4732,-1.5834,.8948;3.3933,-1.4095,-.0726;4.201,-2.2047,.9931;-3.1185,.1217,2.0394;-3.8793,.2469,1.4641;-2.453,.7806,1.7233;-1.8781,2.008,-3.0897;-2.5649,1.5016,-2.5998;-1.628,1.4327,-3.8191;-1.25,1.917,1.3108;-.5072,1.617,1.8696;-.9135,1.7843,.4005;-2.1995,-2.3064,1.2773;-1.239,-2.2704,1.3885;-2.52,-1.4322,1.6019;2.6541,1.7808,-1.0613;2.9774,2.5226,-1.5821;1.673,1.7948,-1.1447;-.036,1.494,-1.1376;.0258,.5091,-1.1648;-.6402,-1.5264,-1.369;-.6231,1.7363,-1.8887;.3836,-1.3748,-.2065; 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 2993 GEPOL Volume 1606.6236 GEPOL Surface-area 1234.9506 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05123767 1292.36533118 -2360.41656884 -4049.30500913 1688.88844028 -0.09539737 -2129.32264212 1061.27140445 2.00638841 70.000037873454 70.000037873454 140.000075746908 -70.150904403713 -6.264705157206 -76.415609560918 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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0.1795 0.6731 0.1525 0.6941 0.1679 0.1217 0.7004 0.6883 0.1163 0.1250 0.6700 0.7645 0.1531 0.6397 0.7647 0.7694 0.6429 0.1631 0.1706 0.6611 0.7758 0.1619 0.6888 0.6791 0.1419 0.7293 0.6545 0.7623 0.6429 0.1529 0.6381 0.6543 0 38 0 39 0 41 1 9 1 19 2 11 3 4 3 7 3 17 3 39 5 6 5 8 5 10 5 29 7 31 8 13 9 10 9 41 11 12 11 20 12 34 13 14 13 15 14 19 15 34 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 33 24 28 25 26 25 27 25 40 28 29 28 30 30 37 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.018902255 -1067.934881127593 0.92974 0.14340 1.07313 -1.05823 -0.07069 -1.12892 -0.97428 -0.12804 -1.10232 1.90819 4.85023 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:.2555,-1.1924,-1.1636;1.6932,-1.8651,1.3696;2.1157,-1.1773,-1.7295;-2.4123,-1.8522,-1.3397;-2.7711,-2.6194,-1.797;.8964,.8088,2.6504;.9895,.7947,3.6081;-2.3967,-2.0877,-.375;1.7978,1.0129,2.2922;.7414,-1.699,1.5048;.7183,-.8261,1.9488;3.0553,-.9331,-1.709;3.0267,.0348,-1.5871;3.3232,1.1739,1.5788;3.5251,.2311,1.4407;3.1242,1.498,.6791;-3.6402,.5866,-1.5583;-3.241,-.3084,-1.512;-3.4223,.9818,-.7076;3.4732,-1.5834,.8948;3.3933,-1.4095,-.0726;4.201,-2.2047,.9931;-3.1185,.1217,2.0394;-3.8793,.2469,1.4641;-2.453,.7806,1.7233;-1.8781,2.008,-3.0897;-2.5649,1.5016,-2.5998;-1.628,1.4327,-3.8191;-1.25,1.917,1.3108;-.5072,1.617,1.8696;-.9135,1.7843,.4005;-2.1995,-2.3064,1.2773;-1.239,-2.2704,1.3885;-2.52,-1.4322,1.6019;2.6541,1.7808,-1.0613;2.9774,2.5226,-1.5821;1.673,1.7948,-1.1447;-.036,1.494,-1.1376;.0258,.5091,-1.1648;-.6402,-1.5264,-1.369;-.6231,1.7363,-1.8887;.3836,-1.3748,-.2065; 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 1292.3653311760 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 3.049e-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:.2555,-1.1924,-1.1636;1.6932,-1.8651,1.3696;2.1157,-1.1773,-1.7295;-2.4123,-1.8522,-1.3397;-2.7711,-2.6194,-1.797;.8964,.8088,2.6504;.9895,.7947,3.6081;-2.3967,-2.0877,-.375;1.7978,1.0129,2.2922;.7414,-1.699,1.5048;.7183,-.8261,1.9488;3.0553,-.9331,-1.709;3.0267,.0348,-1.5871;3.3232,1.1739,1.5788;3.5251,.2311,1.4407;3.1242,1.498,.6791;-3.6402,.5866,-1.5583;-3.241,-.3084,-1.512;-3.4223,.9818,-.7076;3.4732,-1.5834,.8948;3.3933,-1.4095,-.0726;4.201,-2.2047,.9931;-3.1185,.1217,2.0394;-3.8793,.2469,1.4641;-2.453,.7806,1.7233;-1.8781,2.008,-3.0897;-2.5649,1.5016,-2.5998;-1.628,1.4327,-3.8191;-1.25,1.917,1.3108;-.5072,1.617,1.8696;-.9135,1.7843,.4005;-2.1995,-2.3064,1.2773;-1.239,-2.2704,1.3885;-2.52,-1.4322,1.6019;2.6541,1.7808,-1.0613;2.9774,2.5226,-1.5821;1.673,1.7948,-1.1447;-.036,1.494,-1.1376;.0258,.5091,-1.1648;-.6402,-1.5264,-1.369;-.6231,1.7363,-1.8887;.3836,-1.3748,-.2065; 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 2993 GEPOL Volume 1606.6236 GEPOL Surface-area 1234.9506 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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