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:.4264,-1.5076,-1.1161;2.2447,-1.9235,1.1933;2.1883,-1.009,-1.8709;-2.2909,-2.0015,-1.0992;-2.6513,-2.8705,-1.3045;1.0746,.4643,2.8034;1.2642,.4061,3.7448;-2.3252,-1.9238,-.1124;1.8998,.8109,2.3808;1.3022,-2.0162,1.4276;1.1177,-1.2118,1.9461;3.0809,-.6364,-1.9327;2.9513,.309,-1.7259;3.3418,1.2415,1.5794;3.6671,.3571,1.3324;3.0572,1.6209,.7259;-3.8308,.2789,-1.6114;-3.3399,-.5544,-1.477;-3.9165,.6632,-.7156;3.8762,-1.3443,.5702;3.6654,-1.1369,-.3701;4.6794,-1.8731,.5535;-3.9952,1.4549,.9251;-4.0414,2.3875,.6851;-3.0824,1.3308,1.2408;-1.9,1.7891,-2.7048;-2.6429,1.2471,-2.3395;-1.6393,1.3339,-3.5121;-1.3051,.9323,1.5049;-.5426,.8748,2.1133;-.8923,1.0436,.616;-2.2552,-1.6165,1.5429;-1.8866,-.7023,1.5494;-3.1716,-1.5051,1.8207;2.4891,1.9317,-.9799;2.6098,2.7599,-1.4542;1.5162,1.7585,-.9679;-.0588,1.1462,-.8715;.1155,.1836,-1.0054;-.5009,-1.802,-1.217;-.6984,1.4066,-1.5804;.6733,-1.7205,-.1872; 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 1291.9819998013 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 3.094e-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:.4264,-1.5076,-1.1161;2.2447,-1.9235,1.1933;2.1883,-1.009,-1.8709;-2.2909,-2.0015,-1.0992;-2.6513,-2.8705,-1.3045;1.0746,.4643,2.8034;1.2642,.4061,3.7448;-2.3252,-1.9238,-.1124;1.8998,.8109,2.3808;1.3022,-2.0162,1.4276;1.1177,-1.2118,1.9461;3.0809,-.6364,-1.9327;2.9513,.309,-1.7259;3.3418,1.2415,1.5794;3.6671,.3571,1.3324;3.0572,1.6209,.7259;-3.8308,.2789,-1.6114;-3.3399,-.5544,-1.477;-3.9165,.6632,-.7156;3.8762,-1.3443,.5702;3.6654,-1.1369,-.3701;4.6794,-1.8731,.5535;-3.9952,1.4549,.9251;-4.0414,2.3875,.6851;-3.0824,1.3308,1.2408;-1.9,1.7891,-2.7048;-2.6429,1.2471,-2.3395;-1.6393,1.3339,-3.5121;-1.3051,.9323,1.5049;-.5426,.8748,2.1133;-.8923,1.0436,.616;-2.2552,-1.6165,1.5429;-1.8866,-.7023,1.5494;-3.1716,-1.5051,1.8207;2.4891,1.9317,-.9799;2.6098,2.7599,-1.4542;1.5162,1.7585,-.9679;-.0588,1.1462,-.8715;.1155,.1836,-1.0054;-.5009,-1.802,-1.217;-.6984,1.4066,-1.5804;.6733,-1.7205,-.1872; 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 2978 GEPOL Volume 1604.7610 GEPOL Surface-area 1236.4242 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05099343 1291.98199980 -2360.03299323 -4049.53339398 1689.50040075 -0.09153635 -2129.33207996 1061.28108653 2.00637900 69.999939248874 69.999939248874 139.999878497747 -70.152976675138 -6.266258323829 -76.419234998967 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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24.1291 24.2610 24.4622 24.5724 24.9211 25.0942 25.1780 25.3196 25.5448 25.9581 26.1495 26.4161 26.5335 26.6000 27.0248 27.1931 27.3301 27.5663 27.8293 27.9509 28.1816 28.3467 28.6244 28.9035 29.0656 29.3314 29.5150 29.8353 30.2877 30.3699 30.5430 30.9919 31.0870 31.1500 31.5070 31.9209 32.0681 32.3433 32.5073 32.7263 32.8652 33.1679 33.2826 33.3894 33.5626 33.8917 34.1488 34.2544 34.5069 34.9169 35.5142 35.7632 36.5818 37.6060 38.0054 38.7104 39.1280 39.3104 39.6279 40.2112 41.0178 45.9173 47.0961 47.7728 47.9550 48.0992 48.1866 48.2321 48.2597 48.3177 48.3671 48.4115 48.4775 48.4958 48.5562 48.5646 48.5959 48.6455 48.6676 48.6991 48.7173 48.7263 48.7810 48.8389 48.8703 48.8897 48.9183 48.9752 48.9954 49.0236 49.1447 49.1670 49.2114 49.2991 49.3521 49.4794 49.9621 50.2800 50.5261 51.2868 51.3794 51.5345 52.4499 52.8485 52.9433 53.1403 53.3054 53.4750 53.7078 53.8979 54.4380 54.5078 54.8187 55.2487 55.5659 56.0300 56.5318 67.8680 67.9916 68.5895 68.8011 68.9538 69.2857 69.6282 69.8632 69.9740 70.1779 70.8094 71.0325 71.5098 73.0056 73.5377 74.0151 74.1924 74.3822 74.5500 74.7004 74.8090 74.9834 75.2685 75.3038 75.5917 75.7313 76.2426 76.9081 686.7187 688.5957 689.5994 690.8515 692.0758 692.3366 693.5982 694.5424 695.1302 695.7626 696.0901 696.2752 696.7945 697.7167 -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 -0.942052 0.452736 0.456240 -0.898321 0.468496 -0.902918 0.466710 0.470716 0.467152 -0.940212 0.449084 -0.927469 0.454828 -0.938043 0.452584 0.456191 -0.947241 0.452788 0.448538 -0.899800 0.463434 0.468474 -0.906641 0.460861 0.466335 -0.917708 0.459582 0.457751 -0.943992 0.469162 0.464165 -0.915651 0.465668 0.460312 -0.901488 0.468603 0.476081 -0.943980 0.464060 0.463392 0.466240 0.455331 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 8.9421 0.5473 0.5438 8.8983 0.5315 8.9029 0.5333 0.5293 0.5328 8.9402 0.5509 8.9275 0.5452 8.9380 0.5474 0.5438 8.9472 0.5472 0.5515 8.8998 0.5366 0.5315 8.9066 0.5391 0.5337 8.9177 0.5404 0.5422 8.9440 0.5308 0.5358 8.9157 0.5343 0.5397 8.9015 0.5314 0.5239 8.9440 0.5359 0.5366 0.5338 0.5447 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 -0.9421 0.4527 0.4562 -0.8983 0.4685 -0.9029 0.4667 0.4707 0.4672 -0.9402 0.4491 -0.9275 0.4548 -0.9380 0.4526 0.4562 -0.9472 0.4528 0.4485 -0.8998 0.4634 0.4685 -0.9066 0.4609 0.4663 -0.9177 0.4596 0.4578 -0.9440 0.4692 0.4642 -0.9157 0.4657 0.4603 -0.9015 0.4686 0.4761 -0.9440 0.4641 0.4634 0.4662 0.4553 1.6310 0.8167 0.8055 1.6907 0.7657 1.6776 0.7669 0.8027 0.8094 1.6009 0.8219 1.6192 0.8162 1.6091 0.8162 0.8146 1.5937 0.8190 0.8249 1.6791 0.8111 0.7661 1.6352 0.7720 0.8012 1.6262 0.8180 0.7747 1.6397 0.8014 0.8099 1.6305 0.8094 0.7732 1.6850 0.7662 0.7945 1.6478 0.8105 0.8091 0.8122 0.8199 1.6310 0.8167 0.8055 1.6907 0.7657 1.6776 0.7669 0.8027 0.8094 1.6009 0.8219 1.6192 0.8162 1.6091 0.8162 0.8146 1.5937 0.8190 0.8249 1.6791 0.8111 0.7661 1.6352 0.7720 0.8012 1.6262 0.8180 0.7747 1.6397 0.8014 0.8099 1.6305 0.8094 0.7732 1.6850 0.7662 0.7945 1.6478 0.8105 0.8091 0.8122 0.8199 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1692 0.6704 0.6533 0.6937 0.1228 0.7195 0.7640 0.6234 0.1291 0.1347 0.7651 0.6300 0.1209 0.1228 0.1732 0.1754 0.6986 0.1634 0.6895 0.1677 0.1264 0.6992 0.6896 0.1164 0.1262 0.6881 0.6827 0.1763 0.1429 0.6399 0.7636 0.7735 0.6901 0.1050 0.6406 0.7753 0.1780 0.6747 0.6454 0.1573 0.1616 0.6486 0.7724 0.7632 0.6322 0.1577 0.6333 0.6319 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 18 22 19 20 19 21 22 23 22 24 24 28 25 26 25 27 25 40 28 29 28 30 28 32 30 37 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.018973438 -1067.933838145240 0.33946 0.07215 0.41160 0.02308 0.05224 0.07533 -0.01129 0.08641 0.07512 0.42513 1.08059 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:.4261,-1.5092,-1.1168;2.2441,-1.9231,1.1931;2.1894,-1.0101,-1.8721;-2.2922,-2.0014,-1.0989;-2.6523,-2.8698,-1.3056;1.0748,.4637,2.8035;1.2636,.4061,3.7451;-2.3171,-1.9298,-.1109;1.8995,.8121,2.3818;1.3019,-2.0169,1.4274;1.1168,-1.2127,1.9461;3.0817,-.6361,-1.9328;2.9504,.3087,-1.7246;3.3415,1.2424,1.58;3.6667,.3576,1.3339;3.0562,1.6207,.7263;-3.8309,.2797,-1.6113;-3.3416,-.5541,-1.4758;-3.9161,.6655,-.7161;3.8755,-1.3436,.5703;3.6669,-1.1363,-.3706;4.6786,-1.873,.5554;-3.9941,1.4558,.9249;-4.0407,2.3874,.6882;-3.0813,1.3323,1.2401;-1.8997,1.7895,-2.7059;-2.6434,1.2504,-2.3377;-1.6413,1.3312,-3.5117;-1.3044,.93,1.5047;-.5415,.8768,2.1131;-.8922,1.0443,.6158;-2.2563,-1.6177,1.5442;-1.8865,-.7041,1.5481;-3.1722,-1.5046,1.8182;2.489,1.9325,-.9792;2.6101,2.7597,-1.4552;1.5166,1.7574,-.9711;-.0586,1.1456,-.8721;.115,.183,-1.0075;-.5012,-1.8039,-1.2176;-.6982,1.4079,-1.5804;.6716,-1.7169,-.1863; 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 1291.9067896444 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 3.097e-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 0.026 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:.4261,-1.5092,-1.1168;2.2441,-1.9231,1.1931;2.1894,-1.0101,-1.8721;-2.2922,-2.0014,-1.0989;-2.6523,-2.8698,-1.3056;1.0748,.4637,2.8035;1.2636,.4061,3.7451;-2.3171,-1.9298,-.1109;1.8995,.8121,2.3818;1.3019,-2.0169,1.4274;1.1168,-1.2127,1.9461;3.0817,-.6361,-1.9328;2.9504,.3087,-1.7246;3.3415,1.2424,1.58;3.6667,.3576,1.3339;3.0562,1.6207,.7263;-3.8309,.2797,-1.6113;-3.3416,-.5541,-1.4758;-3.9161,.6655,-.7161;3.8755,-1.3436,.5703;3.6669,-1.1363,-.3706;4.6786,-1.873,.5554;-3.9941,1.4558,.9249;-4.0407,2.3874,.6882;-3.0813,1.3323,1.2401;-1.8997,1.7895,-2.7059;-2.6434,1.2504,-2.3377;-1.6413,1.3312,-3.5117;-1.3044,.93,1.5047;-.5415,.8768,2.1131;-.8922,1.0443,.6158;-2.2563,-1.6177,1.5442;-1.8865,-.7041,1.5481;-3.1722,-1.5046,1.8182;2.489,1.9325,-.9792;2.6101,2.7597,-1.4552;1.5166,1.7574,-.9711;-.0586,1.1456,-.8721;.115,.183,-1.0075;-.5012,-1.8039,-1.2176;-.6982,1.4079,-1.5804;.6716,-1.7169,-.1863; 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 2979 GEPOL Volume 1604.9503 GEPOL Surface-area 1236.6881 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05092982 1291.90678964 -2359.95771947 -4049.37468896 1689.41696949 -0.09146804 -2129.33800746 1061.28707764 2.00637325 69.999938256373 69.999938256373 139.999876512747 -70.153811124931 -6.266273677374 -76.420084802305 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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69.9776 70.1817 70.8219 71.0184 71.4972 72.9868 73.5668 74.0007 74.1854 74.4126 74.5476 74.7069 74.8184 74.9988 75.2592 75.3121 75.5753 75.7013 76.2268 76.8765 686.7188 688.5921 689.5978 690.8556 692.0741 692.3334 693.5943 694.5387 695.1234 695.7523 696.0842 696.2750 696.7968 697.7066 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 -0.941929 0.452714 0.456213 -0.898294 0.468440 -0.902863 0.466689 0.470727 0.467127 -0.940208 0.449101 -0.927330 0.454800 -0.938065 0.452565 0.456213 -0.947290 0.452737 0.448633 -0.899748 0.463456 0.468452 -0.906630 0.460807 0.466311 -0.917735 0.459545 0.457750 -0.943900 0.469141 0.464223 -0.915782 0.465730 0.460257 -0.901511 0.468623 0.476083 -0.943842 0.463963 0.463279 0.466280 0.455271 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 8.9419 0.5473 0.5438 8.8983 0.5316 8.9029 0.5333 0.5293 0.5329 8.9402 0.5509 8.9273 0.5452 8.9381 0.5474 0.5438 8.9473 0.5473 0.5514 8.8997 0.5365 0.5315 8.9066 0.5392 0.5337 8.9177 0.5405 0.5422 8.9439 0.5309 0.5358 8.9158 0.5343 0.5397 8.9015 0.5314 0.5239 8.9438 0.5360 0.5367 0.5337 0.5447 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 -0.9419 0.4527 0.4562 -0.8983 0.4684 -0.9029 0.4667 0.4707 0.4671 -0.9402 0.4491 -0.9273 0.4548 -0.9381 0.4526 0.4562 -0.9473 0.4527 0.4486 -0.8997 0.4635 0.4685 -0.9066 0.4608 0.4663 -0.9177 0.4595 0.4578 -0.9439 0.4691 0.4642 -0.9158 0.4657 0.4603 -0.9015 0.4686 0.4761 -0.9438 0.4640 0.4633 0.4663 0.4553 1.6310 0.8168 0.8055 1.6908 0.7658 1.6777 0.7669 0.8026 0.8095 1.6010 0.8219 1.6193 0.8162 1.6091 0.8162 0.8145 1.5937 0.8191 0.8247 1.6792 0.8110 0.7661 1.6352 0.7719 0.8012 1.6262 0.8180 0.7747 1.6399 0.8014 0.8098 1.6302 0.8093 0.7732 1.6849 0.7662 0.7945 1.6480 0.8106 0.8091 0.8122 0.8200 1.6310 0.8168 0.8055 1.6908 0.7658 1.6777 0.7669 0.8026 0.8095 1.6010 0.8219 1.6193 0.8162 1.6091 0.8162 0.8145 1.5937 0.8191 0.8247 1.6792 0.8110 0.7661 1.6352 0.7719 0.8012 1.6262 0.8180 0.7747 1.6399 0.8014 0.8098 1.6302 0.8093 0.7732 1.6849 0.7662 0.7945 1.6480 0.8106 0.8091 0.8122 0.8200 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.1691 0.6706 0.6533 0.6937 0.1228 0.7197 0.7641 0.6235 0.1291 0.1346 0.7651 0.6301 0.1208 0.1228 0.1730 0.1753 0.6987 0.1634 0.6895 0.1677 0.1264 0.6992 0.6895 0.1164 0.1262 0.6883 0.6826 0.1763 0.1428 0.6399 0.7636 0.7735 0.6902 0.1051 0.6407 0.7753 0.1779 0.6747 0.6454 0.1574 0.1615 0.6485 0.7724 0.7632 0.6322 0.1577 0.6334 0.6320 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 18 22 19 20 19 21 22 23 22 24 24 28 25 26 25 27 25 40 28 29 28 30 28 32 30 37 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.018970613 -1067.933814337093 0.34227 0.07307 0.41534 0.02821 0.05311 0.08132 -0.01189 0.08612 0.07423 0.42969 1.09218 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:.4262,-1.5092,-1.1169;2.2433,-1.9226,1.1932;2.1903,-1.0102,-1.8727;-2.2909,-2.0028,-1.0995;-2.6526,-2.8709,-1.3045;1.0747,.4644,2.804;1.2633,.4066,3.7455;-2.3247,-1.9255,-.1122;1.8996,.8128,2.3825;1.3011,-2.0165,1.4276;1.1161,-1.2122,1.9459;3.0827,-.6364,-1.9328;2.9513,.3084,-1.7248;3.341,1.2436,1.5802;3.6664,.3587,1.3346;3.056,1.6214,.7261;-3.8314,.28,-1.6104;-3.3415,-.5536,-1.4757;-3.9152,.6662,-.7153;3.875,-1.3428,.5711;3.6666,-1.1367,-.3701;4.6778,-1.8727,.5569;-3.9933,1.4572,.9253;-4.0391,2.3884,.6894;-3.0807,1.3332,1.2404;-1.9011,1.7904,-2.7058;-2.6434,1.2487,-2.3385;-1.6416,1.3334,-3.5118;-1.304,.9292,1.5041;-.541,.8758,2.1124;-.892,1.0422,.6149;-2.2548,-1.6191,1.5433;-1.8863,-.705,1.549;-3.17,-1.5084,1.8188;2.489,1.9323,-.98;2.6097,2.7592,-1.4566;1.5165,1.7586,-.9687;-.0587,1.1458,-.8731;.1155,.1832,-1.0081;-.5007,-1.8052,-1.2183;-.698,1.4076,-1.5818;.6727,-1.7205,-.1876; 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 1291.8629337312 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 3.099e-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:.4262,-1.5092,-1.1169;2.2433,-1.9226,1.1932;2.1903,-1.0102,-1.8727;-2.2909,-2.0028,-1.0995;-2.6526,-2.8709,-1.3045;1.0747,.4644,2.804;1.2633,.4066,3.7455;-2.3247,-1.9255,-.1122;1.8996,.8128,2.3825;1.3011,-2.0165,1.4276;1.1161,-1.2122,1.9459;3.0827,-.6364,-1.9328;2.9513,.3084,-1.7248;3.341,1.2436,1.5802;3.6664,.3587,1.3346;3.056,1.6214,.7261;-3.8314,.28,-1.6104;-3.3415,-.5536,-1.4757;-3.9152,.6662,-.7153;3.875,-1.3428,.5711;3.6666,-1.1367,-.3701;4.6778,-1.8727,.5569;-3.9933,1.4572,.9253;-4.0391,2.3884,.6894;-3.0807,1.3332,1.2404;-1.9011,1.7904,-2.7058;-2.6434,1.2487,-2.3385;-1.6416,1.3334,-3.5118;-1.304,.9292,1.5041;-.541,.8758,2.1124;-.892,1.0422,.6149;-2.2548,-1.6191,1.5433;-1.8863,-.705,1.549;-3.17,-1.5084,1.8188;2.489,1.9323,-.98;2.6097,2.7592,-1.4566;1.5165,1.7586,-.9687;-.0587,1.1458,-.8731;.1155,.1832,-1.0081;-.5007,-1.8052,-1.2183;-.698,1.4076,-1.5818;.6727,-1.7205,-.1876; 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 2977 GEPOL Volume 1604.9344 GEPOL Surface-area 1236.6870 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05092263 1291.86293373 -2359.91385636 -4049.29004732 1689.37619096 -0.09150434 -2129.34069928 1061.28977666 2.00637069 69.999938989735 69.999938989735 139.999877979470 -70.154075357699 -6.266272707105 -76.420348064805 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 8.9420 0.5473 0.5438 8.8984 0.5316 8.9029 0.5333 0.5293 0.5329 8.9402 0.5509 8.9273 0.5452 8.9380 0.5474 0.5438 8.9472 0.5473 0.5513 8.8998 0.5365 0.5316 8.9066 0.5392 0.5337 8.9177 0.5405 0.5423 8.9439 0.5309 0.5358 8.9157 0.5343 0.5398 8.9015 0.5314 0.5239 8.9439 0.5360 0.5367 0.5337 0.5447 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 -0.9420 0.4527 0.4562 -0.8984 0.4684 -0.9029 0.4667 0.4707 0.4671 -0.9402 0.4491 -0.9273 0.4548 -0.9380 0.4526 0.4562 -0.9472 0.4527 0.4487 -0.8998 0.4635 0.4684 -0.9066 0.4608 0.4663 -0.9177 0.4595 0.4577 -0.9439 0.4691 0.4642 -0.9157 0.4657 0.4602 -0.9015 0.4686 0.4761 -0.9439 0.4640 0.4633 0.4663 0.4553 1.6309 0.8167 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0.1676 0.1264 0.6992 0.6896 0.1164 0.1261 0.6884 0.6826 0.1763 0.1428 0.6399 0.7636 0.7736 0.6902 0.1051 0.6407 0.7754 0.1778 0.6747 0.6454 0.1573 0.1615 0.6486 0.7724 0.7632 0.6323 0.1577 0.6335 0.6321 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 18 22 19 20 19 21 22 23 22 24 24 28 25 26 25 27 25 40 28 29 28 30 28 32 30 37 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.018967830 -1067.933841052939 0.33901 0.07272 0.41173 0.02388 0.05371 0.07758 -0.00890 0.08664 0.07773 0.42613 1.08313 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:.426,-1.5103,-1.1178;2.2428,-1.9226,1.1932;2.1911,-1.0103,-1.8725;-2.2924,-2.0024,-1.099;-2.6532,-2.8706,-1.3056;1.0745,.4647,2.8044;1.2633,.4072,3.7459;-2.3206,-1.9294,-.1112;1.8993,.8129,2.3826;1.3005,-2.0161,1.4273;1.1159,-1.2122,1.9464;3.0833,-.6364,-1.9327;2.9518,.3085,-1.7249;3.3408,1.2441,1.5805;3.6661,.3593,1.3345;3.0558,1.6224,.7267;-3.8313,.2811,-1.6098;-3.3418,-.5526,-1.4749;-3.9161,.6669,-.7145;3.8746,-1.3427,.5718;3.6664,-1.136,-.3694;4.6776,-1.8724,.5574;-3.9928,1.4579,.926;-4.0385,2.3893,.6896;-3.08,1.3336,1.2407;-1.901,1.7905,-2.7062;-2.644,1.2503,-2.3382;-1.6425,1.3323,-3.5119;-1.3038,.9283,1.5035;-.5411,.8744,2.1122;-.8914,1.0417,.6146;-2.2546,-1.62,1.544;-1.8853,-.7062,1.5484;-3.1707,-1.508,1.8172;2.4891,1.9324,-.9797;2.6101,2.7591,-1.4564;1.5167,1.7578,-.9706;-.0585,1.1451,-.8739;.1151,.1825,-1.009;-.5013,-1.8048,-1.2187;-.6981,1.4073,-1.5822;.6718,-1.7197,-.1878; 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 1291.8221880521 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 3.099e-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:.426,-1.5103,-1.1178;2.2428,-1.9226,1.1932;2.1911,-1.0103,-1.8725;-2.2924,-2.0024,-1.099;-2.6532,-2.8706,-1.3056;1.0745,.4647,2.8044;1.2633,.4072,3.7459;-2.3206,-1.9294,-.1112;1.8993,.8129,2.3826;1.3005,-2.0161,1.4273;1.1159,-1.2122,1.9464;3.0833,-.6364,-1.9327;2.9518,.3085,-1.7249;3.3408,1.2441,1.5805;3.6661,.3593,1.3345;3.0558,1.6224,.7267;-3.8313,.2811,-1.6098;-3.3418,-.5526,-1.4749;-3.9161,.6669,-.7145;3.8746,-1.3427,.5718;3.6664,-1.136,-.3694;4.6776,-1.8724,.5574;-3.9928,1.4579,.926;-4.0385,2.3893,.6896;-3.08,1.3336,1.2407;-1.901,1.7905,-2.7062;-2.644,1.2503,-2.3382;-1.6425,1.3323,-3.5119;-1.3038,.9283,1.5035;-.5411,.8744,2.1122;-.8914,1.0417,.6146;-2.2546,-1.62,1.544;-1.8853,-.7062,1.5484;-3.1707,-1.508,1.8172;2.4891,1.9324,-.9797;2.6101,2.7591,-1.4564;1.5167,1.7578,-.9706;-.0585,1.1451,-.8739;.1151,.1825,-1.009;-.5013,-1.8048,-1.2187;-.6981,1.4073,-1.5822;.6718,-1.7197,-.1878; 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 2977 GEPOL Volume 1605.0518 GEPOL Surface-area 1236.8208 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05084972 1291.82218805 -2359.87303777 -4049.20642129 1689.33338352 -0.09149872 -2129.33779171 1061.28694199 2.00637331 69.999939049228 69.999939049228 139.999878098456 -70.154000801350 -6.266243632787 -76.420244434137 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 8.9420 0.5473 0.5438 8.8984 0.5316 8.9029 0.5333 0.5294 0.5329 8.9402 0.5509 8.9272 0.5452 8.9380 0.5474 0.5438 8.9472 0.5473 0.5514 8.8998 0.5365 0.5316 8.9065 0.5392 0.5338 8.9177 0.5405 0.5423 8.9439 0.5308 0.5358 8.9157 0.5343 0.5397 8.9015 0.5314 0.5239 8.9438 0.5360 0.5367 0.5338 0.5448 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 -0.9420 0.4527 0.4562 -0.8984 0.4684 -0.9029 0.4667 0.4706 0.4671 -0.9402 0.4491 -0.9272 0.4548 -0.9380 0.4526 0.4562 -0.9472 0.4527 0.4486 -0.8998 0.4635 0.4684 -0.9065 0.4608 0.4662 -0.9177 0.4595 0.4577 -0.9439 0.4692 0.4642 -0.9157 0.4657 0.4603 -0.9015 0.4686 0.4761 -0.9438 0.4640 0.4633 0.4662 0.4552 1.6308 0.8167 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0.1676 0.1264 0.6992 0.6896 0.1163 0.1261 0.6885 0.6825 0.1763 0.1429 0.6400 0.7636 0.7736 0.6903 0.1052 0.6408 0.7754 0.1779 0.6746 0.6454 0.1573 0.1615 0.6487 0.7724 0.7632 0.6323 0.1576 0.6335 0.6321 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 18 22 19 20 19 21 22 23 22 24 24 28 25 26 25 27 25 40 28 29 28 30 28 32 30 37 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.018967005 -1067.933776729593 0.34142 0.07354 0.41496 0.02363 0.05410 0.07773 -0.01286 0.08673 0.07386 0.42859 1.08939 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:.4259,-1.5113,-1.1185;2.2423,-1.9217,1.1932;2.1924,-1.011,-1.8734;-2.2926,-2.0032,-1.1001;-2.6544,-2.8712,-1.3056;1.0745,.4647,2.8047;1.2626,.4074,3.7464;-2.3204,-1.9292,-.1123;1.8991,.8141,2.3835;1.3002,-2.0164,1.4275;1.1143,-1.212,1.9453;3.0844,-.6363,-1.9325;2.952,.3083,-1.7242;3.3405,1.2455,1.581;3.6657,.3604,1.336;3.0553,1.6226,.7267;-3.8317,.2819,-1.609;-3.3427,-.552,-1.4738;-3.9149,.6688,-.714;3.8742,-1.3416,.5727;3.6668,-1.1358,-.3689;4.6766,-1.8721,.5595;-3.9913,1.4588,.926;-4.0373,2.391,.6921;-3.0787,1.334,1.2411;-1.9016,1.7911,-2.7067;-2.6445,1.2514,-2.3378;-1.6437,1.3322,-3.5123;-1.3029,.9259,1.503;-.5397,.8756,2.1114;-.8914,1.0408,.6139;-2.2544,-1.6217,1.543;-1.885,-.708,1.5482;-3.1698,-1.5103,1.8185;2.4891,1.9324,-.9799;2.61,2.7586,-1.4576;1.5168,1.7574,-.971;-.0587,1.1443,-.8749;.115,.1819,-1.011;-.5011,-1.807,-1.2194;-.6983,1.4073,-1.5828;.6712,-1.7185,-.1879; 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 1291.7695449715 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 3.099e-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:.4259,-1.5113,-1.1185;2.2423,-1.9217,1.1932;2.1924,-1.011,-1.8734;-2.2926,-2.0032,-1.1001;-2.6544,-2.8712,-1.3056;1.0745,.4647,2.8047;1.2626,.4074,3.7464;-2.3204,-1.9292,-.1123;1.8991,.8141,2.3835;1.3002,-2.0164,1.4275;1.1143,-1.212,1.9453;3.0844,-.6363,-1.9325;2.952,.3083,-1.7242;3.3405,1.2455,1.581;3.6657,.3604,1.336;3.0553,1.6226,.7267;-3.8317,.2819,-1.609;-3.3427,-.552,-1.4738;-3.9149,.6688,-.714;3.8742,-1.3416,.5727;3.6668,-1.1358,-.3689;4.6766,-1.8721,.5595;-3.9913,1.4588,.926;-4.0373,2.391,.6921;-3.0787,1.334,1.2411;-1.9016,1.7911,-2.7067;-2.6445,1.2514,-2.3378;-1.6437,1.3322,-3.5123;-1.3029,.9259,1.503;-.5397,.8756,2.1114;-.8914,1.0408,.6139;-2.2544,-1.6217,1.543;-1.885,-.708,1.5482;-3.1698,-1.5103,1.8185;2.4891,1.9324,-.9799;2.61,2.7586,-1.4576;1.5168,1.7574,-.971;-.0587,1.1443,-.8749;.115,.1819,-1.011;-.5011,-1.807,-1.2194;-.6983,1.4073,-1.5828;.6712,-1.7185,-.1879; 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 2977 GEPOL Volume 1605.2111 GEPOL Surface-area 1236.9996 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05089880 1291.76954497 -2359.82044377 -4049.10452335 1689.28407958 -0.09150074 -2129.33795555 1061.28705675 2.00637324 69.999938115330 69.999938115330 139.999876230659 -70.153771682094 -6.266208468076 -76.419980150170 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 8.9420 0.5473 0.5438 8.8984 0.5316 8.9029 0.5333 0.5294 0.5329 8.9402 0.5509 8.9272 0.5452 8.9380 0.5474 0.5438 8.9472 0.5474 0.5513 8.8997 0.5365 0.5316 8.9066 0.5391 0.5338 8.9177 0.5405 0.5423 8.9439 0.5308 0.5358 8.9157 0.5343 0.5397 8.9015 0.5314 0.5239 8.9438 0.5361 0.5368 0.5338 0.5448 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 -0.9420 0.4527 0.4562 -0.8984 0.4684 -0.9029 0.4667 0.4706 0.4671 -0.9402 0.4491 -0.9272 0.4548 -0.9380 0.4526 0.4562 -0.9472 0.4526 0.4487 -0.8997 0.4635 0.4684 -0.9066 0.4609 0.4662 -0.9177 0.4595 0.4577 -0.9439 0.4692 0.4642 -0.9157 0.4657 0.4603 -0.9015 0.4686 0.4761 -0.9438 0.4639 0.4632 0.4662 0.4552 1.6308 0.8168 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0.1676 0.1264 0.6993 0.6896 0.1163 0.1261 0.6886 0.6824 0.1762 0.1430 0.6400 0.7636 0.7735 0.6902 0.1053 0.6408 0.7754 0.1778 0.6746 0.6455 0.1573 0.1615 0.6486 0.7724 0.7632 0.6323 0.1576 0.6336 0.6321 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 18 22 19 20 19 21 22 23 22 24 24 28 25 26 25 27 25 40 28 29 28 30 28 32 30 37 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.018965014 -1067.933846029904 0.33852 0.07423 0.41275 0.02894 0.05558 0.08453 -0.00738 0.08741 0.08003 0.42885 1.09005 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:.4256,-1.5115,-1.1193;2.2417,-1.9217,1.1932;2.1932,-1.0111,-1.8735;-2.2929,-2.0036,-1.1001;-2.6547,-2.8715,-1.3061;1.0743,.4654,2.8052;1.2626,.4082,3.7469;-2.3207,-1.9302,-.1123;1.8988,.8147,2.3837;1.2994,-2.0158,1.427;1.1142,-1.2118,1.9458;3.0852,-.6365,-1.9323;2.9527,.3082,-1.7243;3.3401,1.2464,1.5812;3.6655,.3614,1.3362;3.0551,1.6236,.7269;-3.8319,.2827,-1.6077;-3.3429,-.5512,-1.4732;-3.9147,.6694,-.7126;3.8735,-1.3413,.5737;3.6669,-1.1351,-.3679;4.6761,-1.8715,.5609;-3.9905,1.4602,.9273;-4.0359,2.3919,.692;-3.0776,1.335,1.2414;-1.9023,1.7916,-2.7069;-2.6448,1.2514,-2.3379;-1.6444,1.333,-3.5126;-1.3026,.9252,1.5025;-.5396,.8735,2.1111;-.891,1.0393,.6134;-2.2539,-1.6228,1.5432;-1.8849,-.7089,1.5476;-3.1697,-1.5115,1.8175;2.4891,1.9321,-.9803;2.6101,2.7581,-1.4583;1.5168,1.7572,-.9713;-.0587,1.144,-.8757;.115,.1816,-1.0115;-.5015,-1.807,-1.2202;-.6984,1.4069,-1.5836;.6714,-1.7208,-.1893; 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 1291.7326025917 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 3.100e-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 0.027 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:.4256,-1.5115,-1.1193;2.2417,-1.9217,1.1932;2.1932,-1.0111,-1.8735;-2.2929,-2.0036,-1.1001;-2.6547,-2.8715,-1.3061;1.0743,.4654,2.8052;1.2626,.4082,3.7469;-2.3207,-1.9302,-.1123;1.8988,.8147,2.3837;1.2994,-2.0158,1.427;1.1142,-1.2118,1.9458;3.0852,-.6365,-1.9323;2.9527,.3082,-1.7243;3.3401,1.2464,1.5812;3.6655,.3614,1.3362;3.0551,1.6236,.7269;-3.8319,.2827,-1.6077;-3.3429,-.5512,-1.4732;-3.9147,.6694,-.7126;3.8735,-1.3413,.5737;3.6669,-1.1351,-.3679;4.6761,-1.8715,.5609;-3.9905,1.4602,.9273;-4.0359,2.3919,.692;-3.0776,1.335,1.2414;-1.9023,1.7916,-2.7069;-2.6448,1.2514,-2.3379;-1.6444,1.333,-3.5126;-1.3026,.9252,1.5025;-.5396,.8735,2.1111;-.891,1.0393,.6134;-2.2539,-1.6228,1.5432;-1.8849,-.7089,1.5476;-3.1697,-1.5115,1.8175;2.4891,1.9321,-.9803;2.6101,2.7581,-1.4583;1.5168,1.7572,-.9713;-.0587,1.144,-.8757;.115,.1816,-1.0115;-.5015,-1.807,-1.2202;-.6984,1.4069,-1.5836;.6714,-1.7208,-.1893; 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 2978 GEPOL Volume 1605.2474 GEPOL Surface-area 1237.0374 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05085707 1291.73260259 -2359.78345966 -4049.03107370 1689.24761404 -0.09150858 -2129.33780127 1061.28694421 2.00637331 69.999938329551 69.999938329551 139.999876659101 -70.153861077529 -6.266193774361 -76.420054851890 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 8.9420 0.5473 0.5439 8.8984 0.5317 8.9029 0.5333 0.5294 0.5329 8.9402 0.5509 8.9271 0.5452 8.9380 0.5474 0.5438 8.9471 0.5474 0.5513 8.8997 0.5365 0.5316 8.9066 0.5392 0.5338 8.9177 0.5405 0.5423 8.9439 0.5308 0.5358 8.9157 0.5343 0.5397 8.9014 0.5314 0.5239 8.9437 0.5361 0.5368 0.5338 0.5448 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 -0.9420 0.4527 0.4561 -0.8984 0.4683 -0.9029 0.4667 0.4706 0.4671 -0.9402 0.4491 -0.9271 0.4548 -0.9380 0.4526 0.4562 -0.9471 0.4526 0.4487 -0.8997 0.4635 0.4684 -0.9066 0.4608 0.4662 -0.9177 0.4595 0.4577 -0.9439 0.4692 0.4642 -0.9157 0.4657 0.4603 -0.9014 0.4686 0.4761 -0.9437 0.4639 0.4632 0.4662 0.4552 1.6307 0.8168 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0.1676 0.1265 0.6993 0.6897 0.1163 0.1261 0.6887 0.6824 0.1762 0.1431 0.6400 0.7636 0.7735 0.6901 0.1054 0.6409 0.7754 0.1778 0.6744 0.6455 0.1573 0.1614 0.6486 0.7724 0.7632 0.6324 0.1575 0.6336 0.6322 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 18 22 19 20 19 21 22 23 22 24 24 28 25 26 25 27 25 40 28 29 28 30 28 32 30 37 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.018963445 -1067.933820806486 0.34193 0.07547 0.41739 0.02379 0.05547 0.07926 -0.01139 0.08751 0.07612 0.43162 1.09708 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:.4257,-1.5136,-1.1211;2.2406,-1.9209,1.1929;2.1953,-1.0115,-1.874;-2.2935,-2.0044,-1.1005;-2.6557,-2.872,-1.3074;1.0739,.4668,2.806;1.262,.4097,3.7477;-2.322,-1.9318,-.1127;1.8984,.8157,2.3844;1.2983,-2.0149,1.4266;1.1134,-1.2114,1.946;3.0872,-.6366,-1.9318;2.9542,.3081,-1.7242;3.3394,1.2485,1.5819;3.665,.3637,1.3368;3.0544,1.6257,.7276;-3.832,.2846,-1.6058;-3.3432,-.5495,-1.4715;-3.9153,.671,-.7106;3.8729,-1.3398,.5758;3.6661,-1.1349,-.366;4.6751,-1.8706,.5635;-3.9881,1.4623,.9284;-4.033,2.3944,.6946;-3.0753,1.3361,1.2423;-1.9032,1.7926,-2.7075;-2.6458,1.2533,-2.3375;-1.6462,1.333,-3.5129;-1.3019,.9226,1.5013;-.5392,.8709,2.1103;-.89,1.0364,.6123;-2.253,-1.6255,1.543;-1.884,-.7116,1.5475;-3.1691,-1.5142,1.8161;2.4891,1.9315,-.9808;2.6101,2.757,-1.4597;1.5169,1.7563,-.9727;-.0586,1.1425,-.8776;.1144,.18,-1.0138;-.5018,-1.8076,-1.2219;-.6984,1.4062,-1.585;.6703,-1.7209,-.1904; 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 1291.6669835905 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 3.103e-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:.4257,-1.5136,-1.1211;2.2406,-1.9209,1.1929;2.1953,-1.0115,-1.874;-2.2935,-2.0044,-1.1005;-2.6557,-2.872,-1.3074;1.0739,.4668,2.806;1.262,.4097,3.7477;-2.322,-1.9318,-.1127;1.8984,.8157,2.3844;1.2983,-2.0149,1.4266;1.1134,-1.2114,1.946;3.0872,-.6366,-1.9318;2.9542,.3081,-1.7242;3.3394,1.2485,1.5819;3.665,.3637,1.3368;3.0544,1.6257,.7276;-3.832,.2846,-1.6058;-3.3432,-.5495,-1.4715;-3.9153,.671,-.7106;3.8729,-1.3398,.5758;3.6661,-1.1349,-.366;4.6751,-1.8706,.5635;-3.9881,1.4623,.9284;-4.033,2.3944,.6946;-3.0753,1.3361,1.2423;-1.9032,1.7926,-2.7075;-2.6458,1.2533,-2.3375;-1.6462,1.333,-3.5129;-1.3019,.9226,1.5013;-.5392,.8709,2.1103;-.89,1.0364,.6123;-2.253,-1.6255,1.543;-1.884,-.7116,1.5475;-3.1691,-1.5142,1.8161;2.4891,1.9315,-.9808;2.6101,2.757,-1.4597;1.5169,1.7563,-.9727;-.0586,1.1425,-.8776;.1144,.18,-1.0138;-.5018,-1.8076,-1.2219;-.6984,1.4062,-1.585;.6703,-1.7209,-.1904; 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 2979 GEPOL Volume 1605.3779 GEPOL Surface-area 1237.1978 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05086143 1291.66698359 -2359.71784502 -4048.89994475 1689.18209973 -0.09152862 -2129.33855587 1061.28769444 2.00637260 69.999938466991 69.999938466991 139.999876933983 -70.153845418930 -6.266160743591 -76.420006162521 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 8.9420 0.5473 0.5439 8.8985 0.5317 8.9029 0.5333 0.5294 0.5328 8.9402 0.5510 8.9271 0.5451 8.9379 0.5474 0.5438 8.9471 0.5475 0.5512 8.8997 0.5365 0.5316 8.9066 0.5391 0.5338 8.9177 0.5405 0.5423 8.9439 0.5307 0.5358 8.9157 0.5343 0.5397 8.9014 0.5314 0.5239 8.9437 0.5361 0.5369 0.5338 0.5448 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 -0.9420 0.4527 0.4561 -0.8985 0.4683 -0.9029 0.4667 0.4706 0.4672 -0.9402 0.4490 -0.9271 0.4549 -0.9379 0.4526 0.4562 -0.9471 0.4525 0.4488 -0.8997 0.4635 0.4684 -0.9066 0.4609 0.4662 -0.9177 0.4595 0.4577 -0.9439 0.4693 0.4642 -0.9157 0.4657 0.4603 -0.9014 0.4686 0.4761 -0.9437 0.4639 0.4631 0.4662 0.4552 1.6306 0.8167 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0.1675 0.1265 0.6993 0.6897 0.1162 0.1260 0.6889 0.6823 0.1761 0.1431 0.6400 0.7636 0.7735 0.6900 0.1056 0.6409 0.7754 0.1777 0.6742 0.6455 0.1573 0.1614 0.6487 0.7724 0.7632 0.6324 0.1575 0.6337 0.6323 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 18 22 19 20 19 21 22 23 22 24 24 28 25 26 25 27 25 40 28 29 28 30 28 32 30 37 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.018961110 -1067.933853559573 0.33718 0.07677 0.41395 0.02297 0.05634 0.07931 -0.01169 0.08806 0.07637 0.42834 1.08876 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:.4248,-1.5154,-1.1232;2.2393,-1.9197,1.1931;2.1977,-1.0121,-1.8741;-2.2951,-2.0052,-1.1018;-2.6574,-2.8726,-1.309;1.0734,.4681,2.8069;1.2612,.4113,3.7486;-2.3212,-1.9342,-.1138;1.8977,.8177,2.3854;1.2969,-2.0142,1.4262;1.1112,-1.2102,1.9446;3.0894,-.637,-1.9311;2.9559,.3078,-1.7239;3.3385,1.2511,1.5827;3.6639,.366,1.3385;3.0536,1.6275,.7281;-3.8328,.287,-1.6028;-3.3446,-.5474,-1.4695;-3.914,.6737,-.7075;3.8716,-1.3386,.5785;3.6668,-1.1325,-.3634;4.6738,-1.8694,.5672;-3.9849,1.4652,.9309;-4.0292,2.3972,.6968;-3.0717,1.3379,1.2436;-1.9048,1.7936,-2.7079;-2.6469,1.2539,-2.3377;-1.6481,1.3346,-3.5137;-1.3008,.9185,1.4999;-.5379,.8692,2.109;-.8895,1.0335,.6108;-2.2523,-1.629,1.5421;-1.883,-.7151,1.5469;-3.1683,-1.5176,1.8157;2.489,1.9305,-.9818;2.61,2.7558,-1.4612;1.5169,1.7552,-.9738;-.0588,1.141,-.8799;.1147,.1787,-1.0165;-.5026,-1.8099,-1.2233;-.6988,1.4048,-1.5869;.6701,-1.7227,-.1928; 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 1291.5936940429 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 3.104e-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:.4248,-1.5154,-1.1232;2.2393,-1.9197,1.1931;2.1977,-1.0121,-1.8741;-2.2951,-2.0052,-1.1018;-2.6574,-2.8726,-1.309;1.0734,.4681,2.8069;1.2612,.4113,3.7486;-2.3212,-1.9342,-.1138;1.8977,.8177,2.3854;1.2969,-2.0142,1.4262;1.1112,-1.2102,1.9446;3.0894,-.637,-1.9311;2.9559,.3078,-1.7239;3.3385,1.2511,1.5827;3.6639,.366,1.3385;3.0536,1.6275,.7281;-3.8328,.287,-1.6028;-3.3446,-.5474,-1.4695;-3.914,.6737,-.7075;3.8716,-1.3386,.5785;3.6668,-1.1325,-.3634;4.6738,-1.8694,.5672;-3.9849,1.4652,.9309;-4.0292,2.3972,.6968;-3.0717,1.3379,1.2436;-1.9048,1.7936,-2.7079;-2.6469,1.2539,-2.3377;-1.6481,1.3346,-3.5137;-1.3008,.9185,1.4999;-.5379,.8692,2.109;-.8895,1.0335,.6108;-2.2523,-1.629,1.5421;-1.883,-.7151,1.5469;-3.1683,-1.5176,1.8157;2.489,1.9305,-.9818;2.61,2.7558,-1.4612;1.5169,1.7552,-.9738;-.0588,1.141,-.8799;.1147,.1787,-1.0165;-.5026,-1.8099,-1.2233;-.6988,1.4048,-1.5869;.6701,-1.7227,-.1928; 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 2979 GEPOL Volume 1605.5897 GEPOL Surface-area 1237.4124 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05080534 1291.59369404 -2359.64449938 -4048.75319058 1689.10869119 -0.09154517 -2129.33795374 1061.28714840 2.00637307 69.999937605958 69.999937605958 139.999875211917 -70.153869592218 -6.266124636230 -76.419994228448 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 8.9419 0.5472 0.5439 8.8985 0.5317 8.9030 0.5332 0.5295 0.5328 8.9402 0.5510 8.9270 0.5451 8.9378 0.5474 0.5438 8.9471 0.5475 0.5512 8.8996 0.5365 0.5315 8.9067 0.5392 0.5338 8.9177 0.5405 0.5423 8.9439 0.5307 0.5358 8.9158 0.5343 0.5397 8.9014 0.5314 0.5239 8.9436 0.5361 0.5369 0.5338 0.5449 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 -0.9419 0.4528 0.4561 -0.8985 0.4683 -0.9030 0.4668 0.4705 0.4672 -0.9402 0.4490 -0.9270 0.4549 -0.9378 0.4526 0.4562 -0.9471 0.4525 0.4488 -0.8996 0.4635 0.4685 -0.9067 0.4608 0.4662 -0.9177 0.4595 0.4577 -0.9439 0.4693 0.4642 -0.9158 0.4657 0.4603 -0.9014 0.4686 0.4761 -0.9436 0.4639 0.4631 0.4662 0.4551 1.6305 0.8167 0.8054 1.6900 0.7659 1.6775 0.7669 0.8028 0.8094 1.6008 0.8219 1.6196 0.8161 1.6093 0.8161 0.8145 1.5938 0.8193 0.8247 1.6795 0.8110 0.7661 1.6352 0.7720 0.8014 1.6262 0.8181 0.7747 1.6402 0.8013 0.8099 1.6303 0.8093 0.7731 1.6851 0.7662 0.7945 1.6481 0.8106 0.8093 0.8123 0.8201 1.6305 0.8167 0.8054 1.6900 0.7659 1.6775 0.7669 0.8028 0.8094 1.6008 0.8219 1.6196 0.8161 1.6093 0.8161 0.8145 1.5938 0.8193 0.8247 1.6795 0.8110 0.7661 1.6352 0.7720 0.8014 1.6262 0.8181 0.7747 1.6402 0.8013 0.8099 1.6303 0.8093 0.7731 1.6851 0.7662 0.7945 1.6481 0.8106 0.8093 0.8123 0.8201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1689 0.6709 0.6539 0.6934 0.1231 0.7206 0.7642 0.6237 0.1283 0.1344 0.7651 0.6302 0.1200 0.1235 0.1732 0.1753 0.6994 0.1629 0.6893 0.1675 0.1266 0.6994 0.6898 0.1162 0.1259 0.6892 0.6821 0.1761 0.1433 0.6401 0.7636 0.7736 0.6898 0.1059 0.6410 0.7754 0.1777 0.6740 0.6455 0.1573 0.1614 0.6487 0.7724 0.7632 0.6325 0.1574 0.6338 0.6324 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 18 22 19 20 19 21 22 23 22 24 24 28 25 26 25 27 25 40 28 29 28 30 28 32 30 37 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.018958550 -1067.933829390641 0.34242 0.07972 0.42215 0.02464 0.05761 0.08224 -0.01386 0.08859 0.07473 0.43653 1.10957 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:.4246,-1.5152,-1.1233;2.2396,-1.9196,1.1929;2.1976,-1.0121,-1.8744;-2.295,-2.0052,-1.1022;-2.6575,-2.8726,-1.3089;1.0733,.4679,2.8067;1.2612,.4114,3.7485;-2.3212,-1.9334,-.1143;1.8974,.818,2.3852;1.297,-2.014,1.4257;1.1116,-1.2108,1.9453;3.0894,-.6368,-1.9308;2.9556,.3078,-1.7234;3.3383,1.2511,1.5827;3.6644,.3661,1.3386;3.0534,1.6272,.728;-3.8327,.2867,-1.6029;-3.3443,-.5476,-1.4694;-3.9138,.6737,-.7077;3.872,-1.3381,.5787;3.6661,-1.1339,-.3635;4.6742,-1.8689,.5674;-3.9847,1.4649,.9312;-4.0289,2.3969,.6963;-3.0715,1.3376,1.244;-1.9043,1.7934,-2.7079;-2.647,1.2549,-2.3368;-1.6485,1.3334,-3.5135;-1.3009,.919,1.5;-.5379,.869,2.1088;-.8897,1.0337,.6108;-2.2525,-1.6287,1.5419;-1.8836,-.7148,1.546;-3.1683,-1.5174,1.8165;2.4891,1.9306,-.9818;2.6099,2.7559,-1.4611;1.5169,1.7548,-.9742;-.0587,1.1408,-.8796;.1145,.1786,-1.0167;-.5025,-1.8103,-1.2237;-.6989,1.4051,-1.5863;.6699,-1.7224,-.1928; 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 1291.6277779213 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 3.103e-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:.4246,-1.5152,-1.1233;2.2396,-1.9196,1.1929;2.1976,-1.0121,-1.8744;-2.295,-2.0052,-1.1022;-2.6575,-2.8726,-1.3089;1.0733,.4679,2.8067;1.2612,.4114,3.7485;-2.3212,-1.9334,-.1143;1.8974,.818,2.3852;1.297,-2.014,1.4257;1.1116,-1.2108,1.9453;3.0894,-.6368,-1.9308;2.9556,.3078,-1.7234;3.3383,1.2511,1.5827;3.6644,.3661,1.3386;3.0534,1.6272,.728;-3.8327,.2867,-1.6029;-3.3443,-.5476,-1.4694;-3.9138,.6737,-.7077;3.872,-1.3381,.5787;3.6661,-1.1339,-.3635;4.6742,-1.8689,.5674;-3.9847,1.4649,.9312;-4.0289,2.3969,.6963;-3.0715,1.3376,1.244;-1.9043,1.7934,-2.7079;-2.647,1.2549,-2.3368;-1.6485,1.3334,-3.5135;-1.3009,.919,1.5;-.5379,.869,2.1088;-.8897,1.0337,.6108;-2.2525,-1.6287,1.5419;-1.8836,-.7148,1.546;-3.1683,-1.5174,1.8165;2.4891,1.9306,-.9818;2.6099,2.7559,-1.4611;1.5169,1.7548,-.9742;-.0587,1.1408,-.8796;.1145,.1786,-1.0167;-.5025,-1.8103,-1.2237;-.6989,1.4051,-1.5863;.6699,-1.7224,-.1928; 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 2979 GEPOL Volume 1605.5386 GEPOL Surface-area 1237.3536 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05082542 1291.62777792 -2359.67860334 -4048.82295387 1689.14435053 -0.09151600 -2129.33763426 1061.28680883 2.00637341 69.999937113751 69.999937113751 139.999874227501 -70.153804561862 -6.266133854770 -76.419938416632 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 8.9419 0.5472 0.5440 8.8985 0.5317 8.9030 0.5332 0.5295 0.5328 8.9402 0.5510 8.9270 0.5451 8.9378 0.5474 0.5438 8.9470 0.5476 0.5512 8.8996 0.5366 0.5315 8.9068 0.5392 0.5338 8.9177 0.5405 0.5423 8.9439 0.5306 0.5359 8.9158 0.5342 0.5397 8.9014 0.5314 0.5239 8.9436 0.5361 0.5369 0.5339 0.5449 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 -0.9419 0.4528 0.4560 -0.8985 0.4683 -0.9030 0.4668 0.4705 0.4672 -0.9402 0.4490 -0.9270 0.4549 -0.9378 0.4526 0.4562 -0.9470 0.4524 0.4488 -0.8996 0.4634 0.4685 -0.9068 0.4608 0.4662 -0.9177 0.4595 0.4577 -0.9439 0.4694 0.4641 -0.9158 0.4658 0.4603 -0.9014 0.4686 0.4761 -0.9436 0.4639 0.4631 0.4661 0.4551 1.6305 0.8167 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0.1675 0.1267 0.6994 0.6899 0.1162 0.1258 0.6892 0.6821 0.1760 0.1433 0.6401 0.7636 0.7736 0.6897 0.1061 0.6410 0.7754 0.1777 0.6739 0.6455 0.1572 0.1614 0.6487 0.7724 0.7632 0.6325 0.1575 0.6337 0.6324 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 18 22 19 20 19 21 22 23 22 24 24 28 25 26 25 27 25 40 28 29 28 30 28 32 30 37 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.018959725 -1067.933836892823 0.34028 0.08059 0.42087 0.02273 0.05734 0.08006 -0.01263 0.08865 0.07601 0.43511 1.10596 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:.4246,-1.5152,-1.1233;2.2396,-1.9196,1.1929;2.1976,-1.0121,-1.8744;-2.295,-2.0052,-1.1022;-2.6575,-2.8726,-1.3089;1.0733,.4679,2.8067;1.2612,.4114,3.7485;-2.3212,-1.9334,-.1143;1.8974,.818,2.3852;1.297,-2.014,1.4257;1.1116,-1.2108,1.9453;3.0894,-.6368,-1.9308;2.9556,.3078,-1.7234;3.3383,1.2511,1.5827;3.6644,.3661,1.3386;3.0534,1.6272,.728;-3.8327,.2867,-1.6029;-3.3443,-.5476,-1.4694;-3.9138,.6737,-.7077;3.872,-1.3381,.5787;3.6661,-1.1339,-.3635;4.6742,-1.8689,.5674;-3.9847,1.4649,.9312;-4.0289,2.3969,.6963;-3.0715,1.3376,1.244;-1.9043,1.7934,-2.7079;-2.647,1.2549,-2.3368;-1.6485,1.3334,-3.5135;-1.3009,.919,1.5;-.5379,.869,2.1088;-.8897,1.0337,.6108;-2.2525,-1.6287,1.5419;-1.8836,-.7148,1.546;-3.1683,-1.5174,1.8165;2.4891,1.9306,-.9818;2.6099,2.7559,-1.4611;1.5169,1.7548,-.9742;-.0587,1.1408,-.8796;.1145,.1786,-1.0167;-.5025,-1.8103,-1.2237;-.6989,1.4051,-1.5863;.6699,-1.7224,-.1928; 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 1291.6277779213 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 3.103e-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 0.027 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:.4246,-1.5152,-1.1233;2.2396,-1.9196,1.1929;2.1976,-1.0121,-1.8744;-2.295,-2.0052,-1.1022;-2.6575,-2.8726,-1.3089;1.0733,.4679,2.8067;1.2612,.4114,3.7485;-2.3212,-1.9334,-.1143;1.8974,.818,2.3852;1.297,-2.014,1.4257;1.1116,-1.2108,1.9453;3.0894,-.6368,-1.9308;2.9556,.3078,-1.7234;3.3383,1.2511,1.5827;3.6644,.3661,1.3386;3.0534,1.6272,.728;-3.8327,.2867,-1.6029;-3.3443,-.5476,-1.4694;-3.9138,.6737,-.7077;3.872,-1.3381,.5787;3.6661,-1.1339,-.3635;4.6742,-1.8689,.5674;-3.9847,1.4649,.9312;-4.0289,2.3969,.6963;-3.0715,1.3376,1.244;-1.9043,1.7934,-2.7079;-2.647,1.2549,-2.3368;-1.6485,1.3334,-3.5135;-1.3009,.919,1.5;-.5379,.869,2.1088;-.8897,1.0337,.6108;-2.2525,-1.6287,1.5419;-1.8836,-.7148,1.546;-3.1683,-1.5174,1.8165;2.4891,1.9306,-.9818;2.6099,2.7559,-1.4611;1.5169,1.7548,-.9742;-.0587,1.1408,-.8796;.1145,.1786,-1.0167;-.5025,-1.8103,-1.2237;-.6989,1.4051,-1.5863;.6699,-1.7224,-.1928; 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 2979 GEPOL Volume 1605.5386 GEPOL Surface-area 1237.3536 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05082741 1291.62777792 -2359.67860533 -4048.82282991 1689.14422457 -0.09152020 -2129.33758256 1061.28675515 2.00637346 69.999937113486 69.999937113486 139.999874226972 -70.153798333385 -6.266133693292 -76.419932026677 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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