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:.5967,-3.2518,-1.4787;1.754,-3.406,-.1435;1.3878,-.5666,-2.2926;-1.8778,-1.9279,-1.1294;-1.047,-2.4428,-1.1893;.0733,-.6942,3.0481;.8689,-.7708,2.4703;-1.8878,-1.5569,-.2198;.0395,.2518,3.2779;2.3884,-3.4216,.6032;1.9285,-3.8943,1.3027;1.5983,-1.2253,-2.9833;2.5607,-1.2605,-3.012;1.7622,2.9051,1.4801;2.2719,2.0995,1.3491;1.1444,2.9183,.7295;-1.6793,-.1579,-3.1982;-1.7488,-.7366,-2.4046;-.8279,-.3859,-3.5818;2.2012,-.7828,1.3889;1.7466,-.3883,.621;2.3219,-1.722,1.1373;-2.1473,2.0112,1.4809;-2.202,1.0384,1.4098;-1.5263,2.148,2.2195;-1.4857,2.5405,-2.8395;-1.5711,1.5654,-2.9391;-2.3868,2.8518,-2.7101;-.0518,2.1075,3.3492;.0262,2.6387,4.147;.6527,2.4252,2.7408;-2.0203,-.7891,1.4066;-2.7385,-1.1901,1.9067;-1.23,-.816,2.0102;-.2975,2.6013,-.4309;-.7263,2.6818,-1.3173;-1.0222,2.4033,.207;.7757,.199,-.775;.0023,-.373,-.7134;.9948,-2.5914,-2.0932;.4104,1.1152,-.6548;.502,-4.06,-1.9929; 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 1279.9435426568 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 3.072e-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 0.016 sec Total time needed 0.030 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:.5967,-3.2518,-1.4787;1.754,-3.406,-.1435;1.3878,-.5666,-2.2926;-1.8778,-1.9279,-1.1294;-1.047,-2.4428,-1.1893;.0733,-.6942,3.0481;.8689,-.7708,2.4703;-1.8878,-1.5569,-.2198;.0395,.2518,3.2779;2.3884,-3.4216,.6032;1.9285,-3.8943,1.3027;1.5983,-1.2253,-2.9833;2.5607,-1.2605,-3.012;1.7622,2.9051,1.4801;2.2719,2.0995,1.3491;1.1444,2.9183,.7295;-1.6793,-.1579,-3.1982;-1.7488,-.7366,-2.4046;-.8279,-.3859,-3.5818;2.2012,-.7828,1.3889;1.7466,-.3883,.621;2.3219,-1.722,1.1373;-2.1473,2.0112,1.4809;-2.202,1.0384,1.4098;-1.5263,2.148,2.2195;-1.4857,2.5405,-2.8395;-1.5711,1.5654,-2.9391;-2.3868,2.8518,-2.7101;-.0518,2.1075,3.3492;.0262,2.6387,4.147;.6527,2.4252,2.7408;-2.0203,-.7891,1.4066;-2.7385,-1.1901,1.9067;-1.23,-.816,2.0102;-.2975,2.6013,-.4309;-.7263,2.6818,-1.3173;-1.0222,2.4033,.207;.7757,.199,-.775;.0023,-.373,-.7134;.9948,-2.5914,-2.0932;.4104,1.1152,-.6548;.502,-4.06,-1.9929; 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 3025 GEPOL Volume 1619.8852 GEPOL Surface-area 1267.2042 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1068.04246268 1279.94354266 -2347.98600534 -4024.33515156 1676.34914622 -0.10371927 -2129.32652325 1061.28406057 2.00636814 70.000011944351 70.000011944351 140.000023888702 -70.151670703123 -6.260651480071 -76.412322183194 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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23.9330 24.0740 24.3990 24.6150 24.7550 24.9524 25.1655 25.3913 25.4588 25.6246 26.1600 26.2781 26.5321 26.6199 26.8427 26.9834 27.1157 27.3375 27.6347 27.8747 27.9941 28.1932 28.2870 28.5421 28.8186 29.1458 29.4915 29.7119 30.1590 30.2801 30.5129 30.8940 31.1065 31.1998 31.3746 31.6538 31.7683 31.8943 32.2179 32.7228 32.8063 32.9577 33.0758 33.3280 33.4378 33.5342 33.7644 34.1146 34.5374 35.1254 35.3130 35.6599 36.1462 36.9210 38.2579 38.4788 39.0032 39.5688 39.8616 40.2541 40.6030 46.1220 47.0313 47.6913 47.8014 48.0279 48.1103 48.1611 48.2280 48.2721 48.3084 48.3407 48.4181 48.4536 48.5015 48.5131 48.5551 48.5794 48.6262 48.6433 48.6759 48.7220 48.7485 48.7901 48.8403 48.8649 48.8738 48.9286 49.0017 49.0304 49.1080 49.1625 49.1916 49.2642 49.2907 49.3909 49.5005 49.8941 50.1880 50.6939 51.2000 51.5977 52.3962 52.5697 52.9455 53.0320 53.2618 53.3747 53.6674 53.9313 54.5033 54.6808 54.9433 55.1777 55.5544 55.7803 56.5268 67.1472 68.0798 68.2668 68.5156 68.6955 68.9183 69.1663 69.4112 69.6089 69.6928 70.8502 71.1736 71.6968 72.4599 73.2385 73.5274 74.1243 74.3476 74.4082 74.7350 74.8413 74.9109 75.0689 75.6561 75.8621 76.0631 76.2567 77.0260 686.6013 687.7597 689.6692 690.4677 691.2454 692.8360 693.7040 694.3104 694.3822 695.1944 695.8854 696.6703 697.0500 697.4102 -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 -0.891081 0.461884 0.466831 -0.943154 0.454186 -0.953105 0.451317 0.461794 0.451309 -0.913677 0.458219 -0.903683 0.465329 -0.900375 0.461696 0.468084 -0.920519 0.461390 0.452325 -0.955033 0.455008 0.449577 -0.940240 0.451111 0.451190 -0.914786 0.461345 0.459742 -0.898026 0.468944 0.465945 -0.900946 0.466586 0.468611 -0.952210 0.467757 0.455611 -0.910716 0.447282 0.470044 0.472903 0.471530 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 8.8911 0.5381 0.5332 8.9432 0.5458 8.9531 0.5487 0.5382 0.5487 8.9137 0.5418 8.9037 0.5347 8.9004 0.5383 0.5319 8.9205 0.5386 0.5477 8.9550 0.5450 0.5504 8.9402 0.5489 0.5488 8.9148 0.5387 0.5403 8.8980 0.5311 0.5341 8.9009 0.5334 0.5314 8.9522 0.5322 0.5444 8.9107 0.5527 0.5300 0.5271 0.5285 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 -0.8911 0.4619 0.4668 -0.9432 0.4542 -0.9531 0.4513 0.4618 0.4513 -0.9137 0.4582 -0.9037 0.4653 -0.9004 0.4617 0.4681 -0.9205 0.4614 0.4523 -0.9550 0.4550 0.4496 -0.9402 0.4511 0.4512 -0.9148 0.4613 0.4597 -0.8980 0.4689 0.4659 -0.9009 0.4666 0.4686 -0.9522 0.4678 0.4556 -0.9107 0.4473 0.4700 0.4729 0.4715 1.7003 0.8102 0.8009 1.6090 0.8155 1.5899 0.8271 0.8101 0.8177 1.6262 0.7742 1.6489 0.7687 1.6498 0.7761 0.7981 1.6193 0.8157 0.7871 1.5869 0.8156 0.8257 1.6025 0.8203 0.8175 1.6294 0.8139 0.7728 1.6822 0.7654 0.8073 1.6859 0.7661 0.8089 1.6281 0.8099 0.8206 1.6725 0.8054 0.8025 0.8065 0.7623 1.7003 0.8102 0.8009 1.6090 0.8155 1.5899 0.8271 0.8101 0.8177 1.6262 0.7742 1.6489 0.7687 1.6498 0.7761 0.7981 1.6193 0.8157 0.7871 1.5869 0.8156 0.8257 1.6025 0.8203 0.8175 1.6294 0.8139 0.7728 1.6822 0.7654 0.8073 1.6859 0.7661 0.8089 1.6281 0.8099 0.8206 1.6725 0.8054 0.8025 0.8065 0.7623 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1369 0.1246 0.6381 0.7611 0.6719 0.6722 0.1268 0.6891 0.6772 0.1534 0.6540 0.6984 0.1885 0.1737 0.1300 0.1181 0.7756 0.1503 0.7685 0.1621 0.7656 0.6942 0.1589 0.1008 0.6591 0.7678 0.1533 0.6805 0.6764 0.1312 0.6903 0.6979 0.1694 0.1306 0.1197 0.6584 0.7739 0.1665 0.7633 0.6454 0.7649 0.6158 0.6385 0.6471 0.1829 0.7409 0.6169 0 1 0 4 0 39 0 41 1 9 2 11 2 37 3 4 3 7 3 17 5 6 5 8 5 33 6 19 7 31 8 28 9 10 9 21 11 12 11 39 13 14 13 15 13 30 15 34 16 17 16 18 16 26 19 20 19 21 20 37 22 23 22 24 22 36 23 31 24 28 25 26 25 27 25 35 28 29 28 30 31 32 31 33 34 35 34 36 34 40 37 38 37 40 -0.018519558 -1067.931915961895 0.02166 0.14706 0.16872 -1.87450 -0.11003 -1.98453 0.35001 -0.25506 0.09495 1.99395 5.06823 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:.5955,-3.2503,-1.4801;1.7527,-3.4092,-.1439;1.3852,-.5658,-2.2958;-1.8741,-1.927,-1.1259;-1.0448,-2.4388,-1.1836;.0714,-.6958,3.0466;.8708,-.7684,2.4729;-1.8948,-1.5632,-.2175;.0357,.2491,3.2819;2.3876,-3.4261,.6022;1.9237,-3.8926,1.3038;1.5983,-1.224,-2.9868;2.5599,-1.2615,-3.0073;1.7639,2.9035,1.4796;2.2732,2.0974,1.3462;1.1454,2.92,.7285;-1.6802,-.1583,-3.1982;-1.7551,-.7368,-2.4053;-.8262,-.3863,-3.578;2.2023,-.7857,1.3873;1.7473,-.384,.6215;2.3171,-1.7254,1.1323;-2.1472,2.0123,1.4815;-2.203,1.0399,1.407;-1.527,2.1457,2.2216;-1.4874,2.539,-2.8404;-1.5716,1.5635,-2.9378;-2.3886,2.8491,-2.709;-.049,2.1046,3.3495;.0252,2.636,4.148;.6467,2.4354,2.737;-2.0185,-.7889,1.4023;-2.7366,-1.1874,1.9045;-1.2273,-.8166,2.0046;-.2977,2.6021,-.4325;-.7285,2.6793,-1.3179;-1.0212,2.4051,.2074;.7808,.2003,-.7758;.0077,-.3704,-.7053;1.0003,-2.5889,-2.0895;.4171,1.1167,-.6519;.5046,-4.0573,-1.9971; 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 1279.9524112625 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 3.083e-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:.5955,-3.2503,-1.4801;1.7527,-3.4092,-.1439;1.3852,-.5658,-2.2958;-1.8741,-1.927,-1.1259;-1.0448,-2.4388,-1.1836;.0714,-.6958,3.0466;.8708,-.7684,2.4729;-1.8948,-1.5632,-.2175;.0357,.2491,3.2819;2.3876,-3.4261,.6022;1.9237,-3.8926,1.3038;1.5983,-1.224,-2.9868;2.5599,-1.2615,-3.0073;1.7639,2.9035,1.4796;2.2732,2.0974,1.3462;1.1454,2.92,.7285;-1.6802,-.1583,-3.1982;-1.7551,-.7368,-2.4053;-.8262,-.3863,-3.578;2.2023,-.7857,1.3873;1.7473,-.384,.6215;2.3171,-1.7254,1.1323;-2.1472,2.0123,1.4815;-2.203,1.0399,1.407;-1.527,2.1457,2.2216;-1.4874,2.539,-2.8404;-1.5716,1.5635,-2.9378;-2.3886,2.8491,-2.709;-.049,2.1046,3.3495;.0252,2.636,4.148;.6467,2.4354,2.737;-2.0185,-.7889,1.4023;-2.7366,-1.1874,1.9045;-1.2273,-.8166,2.0046;-.2977,2.6021,-.4325;-.7285,2.6793,-1.3179;-1.0212,2.4051,.2074;.7808,.2003,-.7758;.0077,-.3704,-.7053;1.0003,-2.5889,-2.0895;.4171,1.1167,-.6519;.5046,-4.0573,-1.9971; 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 3029 GEPOL Volume 1619.7904 GEPOL Surface-area 1267.1179 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04257164 1279.95241126 -2347.99498290 -4024.33856103 1676.34357813 -0.10366332 -2129.32807067 1061.28549903 2.00636688 70.000011213034 70.000011213034 140.000022426069 -70.151810091127 -6.260643360205 -76.412453451331 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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69.5898 69.6633 70.8406 71.2814 71.6873 72.4581 73.2295 73.5491 74.1309 74.3484 74.4615 74.7132 74.8044 74.9923 75.1106 75.6404 75.8963 76.0262 76.2650 76.9770 686.6007 687.7619 689.6758 690.4422 691.2442 692.8397 693.7136 694.3044 694.3844 695.1972 695.8908 696.6654 697.0467 697.4006 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 -0.891179 0.461864 0.466897 -0.943528 0.454291 -0.952969 0.451210 0.461935 0.451516 -0.913474 0.458256 -0.903597 0.465247 -0.900273 0.461855 0.468235 -0.920418 0.461399 0.452533 -0.955489 0.455088 0.449308 -0.939987 0.451110 0.451084 -0.914837 0.461403 0.459707 -0.898242 0.468863 0.466005 -0.901108 0.466510 0.468631 -0.952389 0.467611 0.455508 -0.910413 0.447520 0.469814 0.473010 0.471494 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 8.8912 0.5381 0.5331 8.9435 0.5457 8.9530 0.5488 0.5381 0.5485 8.9135 0.5417 8.9036 0.5348 8.9003 0.5381 0.5318 8.9204 0.5386 0.5475 8.9555 0.5449 0.5507 8.9400 0.5489 0.5489 8.9148 0.5386 0.5403 8.8982 0.5311 0.5340 8.9011 0.5335 0.5314 8.9524 0.5324 0.5445 8.9104 0.5525 0.5302 0.5270 0.5285 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 -0.8912 0.4619 0.4669 -0.9435 0.4543 -0.9530 0.4512 0.4619 0.4515 -0.9135 0.4583 -0.9036 0.4652 -0.9003 0.4619 0.4682 -0.9204 0.4614 0.4525 -0.9555 0.4551 0.4493 -0.9400 0.4511 0.4511 -0.9148 0.4614 0.4597 -0.8982 0.4689 0.4660 -0.9011 0.4665 0.4686 -0.9524 0.4676 0.4555 -0.9104 0.4475 0.4698 0.4730 0.4715 1.6999 0.8101 0.8008 1.6083 0.8156 1.5902 0.8271 0.8104 0.8175 1.6266 0.7741 1.6493 0.7687 1.6500 0.7760 0.7978 1.6195 0.8157 0.7869 1.5861 0.8155 0.8260 1.6027 0.8203 0.8176 1.6294 0.8138 0.7729 1.6819 0.7655 0.8072 1.6858 0.7662 0.8089 1.6276 0.8101 0.8207 1.6734 0.8050 0.8027 0.8064 0.7623 1.6999 0.8101 0.8008 1.6083 0.8156 1.5902 0.8271 0.8104 0.8175 1.6266 0.7741 1.6493 0.7687 1.6500 0.7760 0.7978 1.6195 0.8157 0.7869 1.5861 0.8155 0.8260 1.6027 0.8203 0.8176 1.6294 0.8138 0.7729 1.6819 0.7655 0.8072 1.6858 0.7662 0.8089 1.6276 0.8101 0.8207 1.6734 0.8050 0.8027 0.8064 0.7623 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.1368 0.1244 0.6382 0.7612 0.6720 0.6722 0.1268 0.6894 0.6773 0.1531 0.6542 0.6983 0.1886 0.1735 0.1303 0.1180 0.7756 0.1506 0.7686 0.1623 0.7655 0.6942 0.1590 0.1004 0.6596 0.7675 0.1535 0.6799 0.6762 0.1317 0.6905 0.6981 0.1693 0.1304 0.1195 0.6581 0.7739 0.1667 0.7633 0.6452 0.7649 0.6157 0.6384 0.6474 0.1825 0.7411 0.6171 0 1 0 4 0 39 0 41 1 9 2 11 2 37 3 4 3 7 3 17 5 6 5 8 5 33 6 19 7 31 8 28 9 10 9 21 11 12 11 39 13 14 13 15 13 30 15 34 16 17 16 18 16 26 19 20 19 21 20 37 22 23 22 24 22 36 23 31 24 28 25 26 25 27 25 35 28 29 28 30 31 32 31 33 34 35 34 36 34 40 37 38 37 40 -0.018519565 -1067.932043090051 -0.00261 0.14749 0.14488 -1.85367 -0.10776 -1.96143 0.38210 -0.25594 0.12616 1.97082 5.00942 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:.597,-3.2496,-1.4815;1.7532,-3.412,-.1449;1.3849,-.5642,-2.2961;-1.8739,-1.9289,-1.1219;-1.0453,-2.4386,-1.1824;.0695,-.6968,3.0462;.868,-.7706,2.4713;-1.8925,-1.5598,-.2175;.0352,.2482,3.2818;2.3861,-3.4291,.6028;1.9175,-3.8914,1.3043;1.5991,-1.2217,-2.9875;2.5605,-1.2617,-3.0018;1.7629,2.905,1.4795;2.2735,2.0996,1.3456;1.1458,2.9224,.7269;-1.6818,-.1605,-3.1973;-1.7558,-.7381,-2.4042;-.8263,-.3856,-3.576;2.2024,-.7877,1.3869;1.7504,-.3821,.6206;2.3152,-1.7275,1.1306;-2.1481,2.0135,1.4811;-2.2032,1.0413,1.4047;-1.5281,2.1457,2.2215;-1.49,2.5361,-2.8399;-1.5746,1.5605,-2.9373;-2.3908,2.8464,-2.7072;-.0494,2.1046,3.3483;.0256,2.6361,4.1467;.6506,2.43,2.7375;-2.018,-.7888,1.4002;-2.7366,-1.1855,1.9031;-1.2273,-.8166,2.0033;-.2979,2.6035,-.4331;-.729,2.6774,-1.3186;-1.0209,2.4057,.2071;.786,.2023,-.7741;.0134,-.3682,-.697;.9977,-2.5859,-2.0909;.4216,1.1187,-.654;.5075,-4.0558,-2.0002; 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 1279.9058657697 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 3.091e-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:.597,-3.2496,-1.4815;1.7532,-3.412,-.1449;1.3849,-.5642,-2.2961;-1.8739,-1.9289,-1.1219;-1.0453,-2.4386,-1.1824;.0695,-.6968,3.0462;.868,-.7706,2.4713;-1.8925,-1.5598,-.2175;.0352,.2482,3.2818;2.3861,-3.4291,.6028;1.9175,-3.8914,1.3043;1.5991,-1.2217,-2.9875;2.5605,-1.2617,-3.0018;1.7629,2.905,1.4795;2.2735,2.0996,1.3456;1.1458,2.9224,.7269;-1.6818,-.1605,-3.1973;-1.7558,-.7381,-2.4042;-.8263,-.3856,-3.576;2.2024,-.7877,1.3869;1.7504,-.3821,.6206;2.3152,-1.7275,1.1306;-2.1481,2.0135,1.4811;-2.2032,1.0413,1.4047;-1.5281,2.1457,2.2215;-1.49,2.5361,-2.8399;-1.5746,1.5605,-2.9373;-2.3908,2.8464,-2.7072;-.0494,2.1046,3.3483;.0256,2.6361,4.1467;.6506,2.43,2.7375;-2.018,-.7888,1.4002;-2.7366,-1.1855,1.9031;-1.2273,-.8166,2.0033;-.2979,2.6035,-.4331;-.729,2.6774,-1.3186;-1.0209,2.4057,.2071;.786,.2023,-.7741;.0134,-.3682,-.697;.9977,-2.5859,-2.0909;.4216,1.1187,-.654;.5075,-4.0558,-2.0002; 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 3032 GEPOL Volume 1619.7514 GEPOL Surface-area 1267.3787 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.04253967 1279.90586577 -2347.94840544 -4024.21759623 1676.26919079 -0.10388384 -2129.33257959 1061.29003993 2.00636254 70.000008478879 70.000008478879 140.000016957758 -70.152320753419 -6.260641205191 -76.412961958610 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 8.8911 0.5382 0.5331 8.9447 0.5456 8.9528 0.5489 0.5375 0.5485 8.9134 0.5418 8.9036 0.5348 8.9001 0.5381 0.5318 8.9202 0.5387 0.5473 8.9556 0.5449 0.5509 8.9399 0.5489 0.5489 8.9149 0.5386 0.5403 8.8982 0.5312 0.5341 8.9011 0.5336 0.5313 8.9525 0.5324 0.5446 8.9101 0.5521 0.5303 0.5269 0.5286 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 -0.8911 0.4618 0.4669 -0.9447 0.4544 -0.9528 0.4511 0.4625 0.4515 -0.9134 0.4582 -0.9036 0.4652 -0.9001 0.4619 0.4682 -0.9202 0.4613 0.4527 -0.9556 0.4551 0.4491 -0.9399 0.4511 0.4511 -0.9149 0.4614 0.4597 -0.8982 0.4688 0.4659 -0.9011 0.4664 0.4687 -0.9525 0.4676 0.4554 -0.9101 0.4479 0.4697 0.4731 0.4714 1.6998 0.8102 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0.7756 0.1507 0.7687 0.1623 0.7654 0.6943 0.1591 0.1003 0.6600 0.7674 0.1536 0.6795 0.6763 0.1319 0.6907 0.6981 0.1692 0.1302 0.1196 0.6580 0.7739 0.1668 0.7634 0.6451 0.7650 0.6155 0.6384 0.6476 0.1822 0.7413 0.6174 0 1 0 4 0 39 0 41 1 9 2 11 2 37 3 4 3 7 3 17 5 6 5 8 5 33 6 19 7 31 8 28 9 10 9 21 11 12 11 39 13 14 13 15 13 30 15 34 16 17 16 18 16 26 19 20 19 21 20 37 22 23 22 24 22 36 23 31 24 28 25 26 25 27 25 35 28 29 28 30 31 32 31 33 34 35 34 36 34 40 37 38 37 40 -0.018519812 -1067.932061679641 0.00170 0.14954 0.15124 -1.84374 -0.10411 -1.94785 0.38102 -0.25635 0.12467 1.95769 4.97605 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:.597,-3.2496,-1.4815;1.7532,-3.412,-.1449;1.3849,-.5642,-2.2961;-1.8739,-1.9289,-1.1219;-1.0453,-2.4386,-1.1824;.0695,-.6968,3.0462;.868,-.7706,2.4713;-1.8925,-1.5598,-.2175;.0352,.2482,3.2818;2.3861,-3.4291,.6028;1.9175,-3.8914,1.3043;1.5991,-1.2217,-2.9875;2.5605,-1.2617,-3.0018;1.7629,2.905,1.4795;2.2735,2.0996,1.3456;1.1458,2.9224,.7269;-1.6818,-.1605,-3.1973;-1.7558,-.7381,-2.4042;-.8263,-.3856,-3.576;2.2024,-.7877,1.3869;1.7504,-.3821,.6206;2.3152,-1.7275,1.1306;-2.1481,2.0135,1.4811;-2.2032,1.0413,1.4047;-1.5281,2.1457,2.2215;-1.49,2.5361,-2.8399;-1.5746,1.5605,-2.9373;-2.3908,2.8464,-2.7072;-.0494,2.1046,3.3483;.0256,2.6361,4.1467;.6506,2.43,2.7375;-2.018,-.7888,1.4002;-2.7366,-1.1855,1.9031;-1.2273,-.8166,2.0033;-.2979,2.6035,-.4331;-.729,2.6774,-1.3186;-1.0209,2.4057,.2071;.786,.2023,-.7741;.0134,-.3682,-.697;.9977,-2.5859,-2.0909;.4216,1.1187,-.654;.5075,-4.0558,-2.0002; 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 1279.9058657697 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 3.091e-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:.597,-3.2496,-1.4815;1.7532,-3.412,-.1449;1.3849,-.5642,-2.2961;-1.8739,-1.9289,-1.1219;-1.0453,-2.4386,-1.1824;.0695,-.6968,3.0462;.868,-.7706,2.4713;-1.8925,-1.5598,-.2175;.0352,.2482,3.2818;2.3861,-3.4291,.6028;1.9175,-3.8914,1.3043;1.5991,-1.2217,-2.9875;2.5605,-1.2617,-3.0018;1.7629,2.905,1.4795;2.2735,2.0996,1.3456;1.1458,2.9224,.7269;-1.6818,-.1605,-3.1973;-1.7558,-.7381,-2.4042;-.8263,-.3856,-3.576;2.2024,-.7877,1.3869;1.7504,-.3821,.6206;2.3152,-1.7275,1.1306;-2.1481,2.0135,1.4811;-2.2032,1.0413,1.4047;-1.5281,2.1457,2.2215;-1.49,2.5361,-2.8399;-1.5746,1.5605,-2.9373;-2.3908,2.8464,-2.7072;-.0494,2.1046,3.3483;.0256,2.6361,4.1467;.6506,2.43,2.7375;-2.018,-.7888,1.4002;-2.7366,-1.1855,1.9031;-1.2273,-.8166,2.0033;-.2979,2.6035,-.4331;-.729,2.6774,-1.3186;-1.0209,2.4057,.2071;.786,.2023,-.7741;.0134,-.3682,-.697;.9977,-2.5859,-2.0909;.4216,1.1187,-.654;.5075,-4.0558,-2.0002; 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 3032 GEPOL Volume 1619.7514 GEPOL Surface-area 1267.3787 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.04253039 1279.90586577 -2347.94839616 -4024.21690965 1676.26851349 -0.10388312 -2129.33189125 1061.28936086 2.00636317 70.000008473171 70.000008473171 140.000016946343 -70.152301828521 -6.260640746237 -76.412942574758 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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