Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9548,-1.0808,.1598;-2.2763,-.9812,.6376;-.0782,-1.0063,1.2752;-.7862,-2.3617,-.4134;-.6527,-.0486,-.7981;-1.4107,.5541,-.951;-2.5402,.5452,2.7387;2.5785,1.5649,-.6656;1.1987,-2.9525,-1.2864;1.4504,-.2593,-2.752;2.1453,.2256,-2.2629;-1.6141,3.0801,1.1331;-.7085,2.9017,.8256;.6645,-.1683,-2.1868;-1.7387,2.4324,1.8522;3.2815,1.0191,-1.0502;3.2854,.2263,-.4765;-1.792,1.048,3.0755;-1.0283,.5416,2.7764;2.0567,-2.7186,-1.6578;1.8732,-1.8887,-2.1516;.9099,2.05,.2699;1.2038,1.7471,1.1364;.4253,1.2826,-.0968;-2.7776,1.7209,-.9423;-3.4263,1.1339,-.5349;-2.4286,2.2566,-.1932;2.9944,-1.2742,.5178;2.1655,-1.0291,.9409;2.7142,-1.8484,-.2254; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1063.3891609621 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.082e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.030 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9548,-1.0808,.1598;-2.2763,-.9812,.6376;-.0782,-1.0063,1.2752;-.7862,-2.3617,-.4134;-.6527,-.0486,-.7981;-1.4107,.5541,-.951;-2.5402,.5452,2.7387;2.5785,1.5649,-.6656;1.1987,-2.9525,-1.2864;1.4504,-.2593,-2.752;2.1453,.2256,-2.2629;-1.6141,3.0801,1.1331;-.7085,2.9017,.8256;.6645,-.1683,-2.1868;-1.7387,2.4324,1.8522;3.2815,1.0191,-1.0502;3.2854,.2263,-.4765;-1.792,1.048,3.0755;-1.0283,.5416,2.7764;2.0567,-2.7186,-1.6578;1.8732,-1.8887,-2.1516;.9099,2.05,.2699;1.2038,1.7471,1.1364;.4253,1.2826,-.0968;-2.7776,1.7209,-.9423;-3.4263,1.1339,-.5349;-2.4286,2.2566,-.1932;2.9944,-1.2742,.5178;2.1655,-1.0291,.9409;2.7142,-1.8484,-.2254; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 2150 GEPOL Volume 1383.0744 GEPOL Surface-area 993.9107 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14846254 1063.38916096 -2073.53762351 -3534.95592818 1461.41830467 -0.12755081 -2014.06299746 1003.91453492 2.00620962 60.999785510359 60.999785510359 121.999571020718 -64.213868178743 -5.521724804245 -69.735592982988 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.2883 -681.2050 -681.1732 -530.4164 -530.3768 -529.9912 -529.9756 -529.9602 -529.8515 -529.7879 -529.7738 -529.5942 -191.5360 -35.1386 -33.8495 -33.8034 -30.4557 -30.3535 -30.2156 -30.0303 -29.8299 -29.7744 -29.6153 -29.4195 -29.1781 -16.8618 -16.0231 -15.9869 -15.8402 -15.7479 -15.6217 -15.6060 -15.5898 -15.4862 -15.3969 -14.7796 -14.6273 -13.1678 -12.8476 -12.7218 -12.5786 -12.5438 -12.4599 -12.2939 -12.2587 -12.1358 -12.0958 -12.0255 -11.5857 -11.4763 -11.1325 -10.6038 -10.1962 -10.0890 -9.9038 -9.8819 -9.8679 -9.7481 -9.7451 -9.6419 -9.5525 2.5872 3.6914 4.3501 4.7430 5.4751 5.7400 6.2002 6.4813 6.7603 7.2061 7.9786 8.1800 8.2503 8.5065 8.8629 9.0776 9.2275 9.2697 9.4270 9.6676 11.2325 13.2587 13.6644 14.5078 15.4761 22.5631 22.6631 22.9765 23.5656 23.8542 24.0892 24.3570 24.4450 25.1263 25.3098 25.7730 25.8883 26.1472 26.2262 26.3902 26.7007 27.0447 27.5377 27.7647 27.9735 28.0145 28.1793 28.4464 28.8825 29.2041 29.4151 29.7440 30.1408 30.4786 30.7404 31.0834 31.1544 31.5148 31.5365 31.6145 32.0665 32.5708 32.8113 32.8849 33.0792 33.4052 33.7186 34.1804 34.6345 34.7034 35.0375 35.9428 36.2493 36.5715 36.8118 37.2065 37.4489 38.6489 38.9697 39.3263 40.0896 40.6185 40.8478 41.8326 42.0377 42.9349 45.0034 46.1442 46.5949 46.9736 47.7000 48.0095 48.1008 48.2472 48.2847 48.3482 48.3734 48.5437 48.6143 48.6482 48.7137 48.8607 48.9112 49.0035 49.0648 49.2047 49.2109 49.2819 49.4115 49.4744 49.6024 49.7152 49.9040 50.1553 50.2803 50.5842 51.0429 51.6634 52.0794 52.4504 53.0541 53.4786 54.2386 54.3577 54.8111 55.0854 56.1677 56.5322 57.5161 63.8120 65.2028 66.1094 67.1429 67.6002 67.9574 68.5906 68.6784 69.0598 69.5510 69.9665 70.9903 72.0350 72.7525 73.4283 73.8082 74.2023 74.3283 74.4464 74.5833 74.7701 75.8097 85.4887 87.5296 89.0419 89.4305 271.0190 687.3827 688.4622 690.9276 692.9940 693.5609 694.0888 695.3283 696.2760 697.2434 890.3844 891.3332 898.9202 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.672099 -0.422988 -0.429530 -0.417827 -0.797226 0.473471 0.465290 0.444594 0.453140 -0.941765 0.442273 -0.935012 0.447946 0.455700 0.448739 -0.937320 0.444298 -0.878993 0.466976 -0.921205 0.450306 -0.892651 0.464604 0.473879 -0.916306 0.454835 0.453625 -0.922000 0.451497 0.449549 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3279 9.4230 9.4295 9.4178 8.7972 0.5265 0.5347 0.5554 0.5469 8.9418 0.5577 8.9350 0.5521 0.5443 0.5513 8.9373 0.5557 8.8790 0.5330 8.9212 0.5497 8.8927 0.5354 0.5261 8.9163 0.5452 0.5464 8.9220 0.5485 0.5505 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6721 -0.4230 -0.4295 -0.4178 -0.7972 0.4735 0.4653 0.4446 0.4531 -0.9418 0.4423 -0.9350 0.4479 0.4557 0.4487 -0.9373 0.4443 -0.8790 0.4670 -0.9212 0.4503 -0.8927 0.4646 0.4739 -0.9163 0.4548 0.4536 -0.9220 0.4515 0.4495 3.7056 0.9741 0.9684 0.9808 1.8510 0.7961 0.7742 0.8205 0.7966 1.5981 0.8335 1.6067 0.8198 0.8114 0.8224 1.5981 0.8300 1.6685 0.7808 1.6194 0.8260 1.6879 0.7707 0.7980 1.6235 0.7824 0.8230 1.6136 0.7990 0.8262 3.7056 0.9741 0.9684 0.9808 1.8510 0.7961 0.7742 0.8205 0.7966 1.5981 0.8335 1.6067 0.8198 0.8114 0.8224 1.5981 0.8300 1.6685 0.7808 1.6194 0.8260 1.6879 0.7707 0.7980 1.6235 0.7824 0.8230 1.6136 0.7990 0.8262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9114 0.8520 0.9066 0.9289 0.6386 0.1014 0.1222 0.1506 0.7606 0.7191 0.1010 0.7525 0.6855 0.7043 0.1578 0.1481 0.7047 0.6934 0.1617 0.1153 0.1298 0.6859 0.1436 0.7446 0.6688 0.1532 0.7652 0.6605 0.7721 0.6605 0.7529 0.6739 0 1 0 2 0 3 0 4 4 5 4 13 4 23 5 24 6 17 7 15 7 21 8 19 9 10 9 13 9 20 10 15 11 12 11 14 11 26 12 21 14 17 15 16 16 27 17 18 19 20 19 29 21 22 21 23 24 25 24 26 27 28 27 29 -0.013242136 -1010.055887793743 8.53413 -10.14246 -1.60833 12.67886 -12.13687 0.54198 -1.93778 4.30181 2.36403 2.91017 7.39706 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9529,-1.0797,.1567;-2.2716,-.9873,.6429;-.0694,-1.0007,1.2667;-.7817,-2.3603,-.4168;-.6588,-.0441,-.8006;-1.4216,.5529,-.951;-2.5324,.5415,2.7382;2.5768,1.5627,-.6569;1.1989,-2.9546,-1.2846;1.4482,-.2636,-2.7473;2.1414,.2266,-2.2614;-1.6161,3.0778,1.1322;-.7098,2.9003,.8257;.662,-.1636,-2.1835;-1.7371,2.4307,1.853;3.2791,1.0199,-1.0487;3.2881,.2268,-.4753;-1.7866,1.0472,3.0768;-1.0209,.5463,2.7743;2.0564,-2.7193,-1.6555;1.8704,-1.8894,-2.1471;.9098,2.0489,.2721;1.1974,1.7361,1.137;.4222,1.2876,-.1045;-2.7757,1.7239,-.9463;-3.4313,1.1448,-.5443;-2.4279,2.2551,-.1944;2.9959,-1.2728,.5173;2.1661,-1.03,.9418;2.7153,-1.8514,-.2226; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1063.7955691196 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.084e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.036 sec Total time needed 0.055 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9529,-1.0797,.1567;-2.2716,-.9873,.6429;-.0694,-1.0007,1.2667;-.7817,-2.3603,-.4168;-.6588,-.0441,-.8006;-1.4216,.5529,-.951;-2.5324,.5415,2.7382;2.5768,1.5627,-.6569;1.1989,-2.9546,-1.2846;1.4482,-.2636,-2.7473;2.1414,.2266,-2.2614;-1.6161,3.0778,1.1322;-.7098,2.9003,.8257;.662,-.1636,-2.1835;-1.7371,2.4307,1.853;3.2791,1.0199,-1.0487;3.2881,.2268,-.4753;-1.7866,1.0472,3.0768;-1.0209,.5463,2.7743;2.0564,-2.7193,-1.6555;1.8704,-1.8894,-2.1471;.9098,2.0489,.2721;1.1974,1.7361,1.137;.4222,1.2876,-.1045;-2.7757,1.7239,-.9463;-3.4313,1.1448,-.5443;-2.4279,2.2551,-.1944;2.9959,-1.2728,.5173;2.1661,-1.03,.9418;2.7153,-1.8514,-.2226; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 2145 GEPOL Volume 1382.6623 GEPOL Surface-area 993.2086 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14864421 1063.79556912 -2073.94421333 -3535.77615857 1461.83194524 -0.12748575 -2014.06715523 1003.91851102 2.00620582 60.999784544956 60.999784544956 121.999569089913 -64.214483186832 -5.521922499140 -69.736405685972 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.2834 -681.2052 -681.1743 -530.4197 -530.3782 -529.9861 -529.9652 -529.9610 -529.8567 -529.7891 -529.7719 -529.5880 -191.5375 -35.1387 -33.8495 -33.8030 -30.4588 -30.3542 -30.2150 -30.0482 -29.8277 -29.7718 -29.6200 -29.4166 -29.1751 -16.8597 -16.0239 -15.9858 -15.8376 -15.7554 -15.6163 -15.5972 -15.5838 -15.4746 -15.3908 -14.7789 -14.6251 -13.1731 -12.8523 -12.7239 -12.5877 -12.5507 -12.4652 -12.3007 -12.2622 -12.1385 -12.0989 -12.0241 -11.5834 -11.4754 -11.1319 -10.6068 -10.1980 -10.0913 -9.9031 -9.8848 -9.8641 -9.7510 -9.7462 -9.6347 -9.5480 2.5880 3.6988 4.3557 4.7445 5.4789 5.7467 6.2051 6.4920 6.7600 7.2233 7.9899 8.1785 8.2742 8.5096 8.8654 9.0810 9.2322 9.2761 9.4352 9.6675 11.2405 13.2470 13.6507 14.5077 15.4645 22.5482 22.6495 22.9632 23.5566 23.8527 24.0978 24.3491 24.4394 25.1181 25.3079 25.7727 25.8952 26.1411 26.2292 26.3877 26.6920 27.0626 27.5477 27.7638 27.9738 28.0266 28.1995 28.4600 28.8999 29.2352 29.4169 29.7402 30.1430 30.4817 30.7642 31.0931 31.1604 31.5151 31.5566 31.6239 32.0795 32.5885 32.8249 32.8794 33.0907 33.4123 33.7394 34.1938 34.6190 34.7080 35.0440 35.9282 36.2686 36.5451 36.8226 37.1902 37.4564 38.6738 38.9581 39.3457 40.0933 40.6119 40.8433 41.8490 42.0523 42.9400 44.9958 46.1509 46.6084 46.9506 47.6927 48.0035 48.1015 48.2415 48.2819 48.3419 48.3665 48.5416 48.6036 48.6461 48.7058 48.8633 48.9091 49.0054 49.0720 49.1949 49.2118 49.2820 49.4125 49.4725 49.5946 49.7070 49.9098 50.1632 50.2805 50.5938 51.0319 51.6576 52.0997 52.4597 53.0657 53.4789 54.2423 54.3438 54.8101 55.0945 56.1582 56.5576 57.5257 63.7985 65.2077 66.0957 67.1440 67.6002 67.9703 68.6129 68.7077 69.0730 69.5791 69.9896 71.0515 72.0307 72.7427 73.4267 73.8148 74.2028 74.3417 74.4611 74.6127 74.7878 75.8425 85.4755 87.5168 89.0460 89.4260 271.0089 687.3771 688.4806 690.9424 693.0081 693.5566 694.1243 695.3379 696.2988 697.2835 890.3744 891.3379 898.9180 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.672094 -0.422734 -0.429638 -0.417833 -0.798120 0.473998 0.465327 0.444461 0.452972 -0.941630 0.442267 -0.934834 0.447942 0.455881 0.448707 -0.937697 0.444311 -0.878905 0.466965 -0.921565 0.450447 -0.892538 0.464658 0.473900 -0.915891 0.454980 0.453799 -0.922209 0.451387 0.449496 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3279 9.4227 9.4296 9.4178 8.7981 0.5260 0.5347 0.5555 0.5470 8.9416 0.5577 8.9348 0.5521 0.5441 0.5513 8.9377 0.5557 8.8789 0.5330 8.9216 0.5496 8.8925 0.5353 0.5261 8.9159 0.5450 0.5462 8.9222 0.5486 0.5505 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6721 -0.4227 -0.4296 -0.4178 -0.7981 0.4740 0.4653 0.4445 0.4530 -0.9416 0.4423 -0.9348 0.4479 0.4559 0.4487 -0.9377 0.4443 -0.8789 0.4670 -0.9216 0.4504 -0.8925 0.4647 0.4739 -0.9159 0.4550 0.4538 -0.9222 0.4514 0.4495 3.7055 0.9743 0.9682 0.9810 1.8499 0.7957 0.7742 0.8207 0.7969 1.5986 0.8334 1.6070 0.8197 0.8111 0.8224 1.5978 0.8299 1.6686 0.7807 1.6190 0.8260 1.6884 0.7708 0.7979 1.6244 0.7819 0.8229 1.6135 0.7994 0.8262 3.7055 0.9743 0.9682 0.9810 1.8499 0.7957 0.7742 0.8207 0.7969 1.5986 0.8334 1.6070 0.8197 0.8111 0.8224 1.5978 0.8299 1.6686 0.7807 1.6190 0.8260 1.6884 0.7708 0.7979 1.6244 0.7819 0.8229 1.6135 0.7994 0.8262 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9122 0.8512 0.9064 0.9290 0.6371 0.1016 0.1222 0.1518 0.7605 0.7187 0.1017 0.7525 0.6857 0.7040 0.1583 0.1479 0.7048 0.6933 0.1620 0.1151 0.1300 0.6860 0.1436 0.7447 0.6684 0.1532 0.7649 0.6604 0.7724 0.6602 0.7524 0.6740 0 1 0 2 0 3 0 4 4 5 4 13 4 23 5 24 6 17 7 15 7 21 8 19 9 10 9 13 9 20 10 15 11 12 11 14 11 26 12 21 14 17 15 16 16 27 17 18 19 20 19 29 21 22 21 23 24 25 24 26 27 28 27 29 -0.013250920 -1010.055939152120 8.48621 -10.11951 -1.63331 12.67307 -12.12776 0.54532 -1.91918 4.28036 2.36119 2.92237 7.42808 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9468,-1.0747,.1514;-2.2582,-.9913,.6565;-.0471,-.9902,1.2491;-.7777,-2.3548,-.4244;-.6694,-.0349,-.8077;-1.4399,.5545,-.9529;-2.5125,.5307,2.7375;2.5687,1.557,-.6426;1.1996,-2.9589,-1.2797;1.4435,-.2679,-2.7387;2.1352,.2228,-2.2512;-1.6212,3.0723,1.1301;-.713,2.8971,.8271;.6567,-.1607,-2.176;-1.738,2.4249,1.8518;3.2754,1.0227,-1.0405;3.2879,.226,-.4715;-1.7726,1.045,3.0774;-1.0017,.5546,2.7712;2.0556,-2.721,-1.6519;1.8649,-1.8887,-2.1373;.9081,2.0443,.2745;1.184,1.7182,1.1386;.4127,1.2929,-.1131;-2.7727,1.7274,-.9563;-3.4492,1.1695,-.5626;-2.4273,2.256,-.2019;3.0004,-1.2745,.5188;2.1678,-1.0327,.9403;2.7212,-1.8535,-.2217; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1064.7925135466 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.083e-02 Time for diagonalization 0.033 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.055 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9468,-1.0747,.1514;-2.2582,-.9913,.6565;-.0471,-.9902,1.2491;-.7777,-2.3548,-.4244;-.6694,-.0349,-.8077;-1.4399,.5545,-.9529;-2.5125,.5307,2.7375;2.5687,1.557,-.6426;1.1996,-2.9589,-1.2797;1.4435,-.2679,-2.7387;2.1352,.2228,-2.2512;-1.6212,3.0723,1.1301;-.713,2.8971,.8271;.6567,-.1607,-2.176;-1.738,2.4249,1.8518;3.2754,1.0227,-1.0405;3.2879,.226,-.4715;-1.7726,1.045,3.0774;-1.0017,.5546,2.7712;2.0556,-2.721,-1.6519;1.8649,-1.8887,-2.1373;.9081,2.0443,.2745;1.184,1.7182,1.1386;.4127,1.2929,-.1131;-2.7727,1.7274,-.9563;-3.4492,1.1695,-.5626;-2.4273,2.256,-.2019;3.0004,-1.2745,.5188;2.1678,-1.0327,.9403;2.7212,-1.8535,-.2217; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 2144 GEPOL Volume 1381.9086 GEPOL Surface-area 991.7014 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14905705 1064.79251355 -2074.94157059 -3537.77616202 1462.83459143 -0.12762916 -2014.06819218 1003.91913514 2.00620560 60.999790144672 60.999790144672 121.999580289343 -64.214420383396 -5.522257944677 -69.736678328073 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.2838 -681.2087 -681.1780 -530.4253 -530.3820 -529.9950 -529.9615 -529.9589 -529.8628 -529.7940 -529.7673 -529.5809 -191.5414 -35.1403 -33.8520 -33.8043 -30.4638 -30.3563 -30.2144 -30.0681 -29.8260 -29.7663 -29.6244 -29.4114 -29.1643 -16.8587 -16.0234 -15.9827 -15.8391 -15.7614 -15.6047 -15.5855 -15.5720 -15.4556 -15.3796 -14.7798 -14.6230 -13.1845 -12.8620 -12.7288 -12.6040 -12.5627 -12.4728 -12.3139 -12.2657 -12.1432 -12.1028 -12.0236 -11.5820 -11.4754 -11.1333 -10.6086 -10.1997 -10.0933 -9.9000 -9.8874 -9.8601 -9.7551 -9.7448 -9.6339 -9.5428 2.5900 3.7109 4.3576 4.7444 5.4883 5.7548 6.2164 6.5115 6.7535 7.2540 8.0124 8.1744 8.3098 8.5174 8.8622 9.0888 9.2362 9.3002 9.4433 9.6673 11.2564 13.2233 13.6384 14.5135 15.4478 22.5363 22.6271 22.9381 23.5385 23.8435 24.1042 24.3320 24.4296 25.1051 25.2968 25.7775 25.8972 26.1308 26.2328 26.3831 26.6811 27.1084 27.5530 27.7615 27.9714 28.0410 28.2335 28.4851 28.9179 29.2628 29.4203 29.7315 30.1429 30.4906 30.8149 31.1067 31.1805 31.5167 31.5865 31.6554 32.1023 32.6155 32.8529 32.8756 33.1095 33.4182 33.7746 34.2230 34.6013 34.7344 35.0694 35.8928 36.3123 36.4872 36.8434 37.1564 37.4771 38.7153 38.9382 39.3937 40.1244 40.6229 40.8858 41.8661 42.0912 43.0093 44.9878 46.1459 46.6354 46.9180 47.6808 47.9945 48.0971 48.2411 48.2783 48.3322 48.3575 48.5393 48.5874 48.6408 48.6977 48.8671 48.9056 49.0048 49.0843 49.1774 49.2168 49.2831 49.4058 49.4734 49.5946 49.7031 49.9201 50.1523 50.2921 50.5937 51.0160 51.6486 52.1322 52.4844 53.0700 53.4947 54.2557 54.3515 54.7959 55.1112 56.1582 56.6020 57.5370 63.7718 65.2114 66.0765 67.1495 67.6173 67.9928 68.6433 68.7473 69.1178 69.5860 70.0164 71.1388 72.0222 72.7309 73.4486 73.8647 74.2100 74.3448 74.4536 74.6421 74.7876 75.9426 85.4439 87.4950 89.0636 89.4025 270.9813 687.3667 688.5137 690.9573 693.0461 693.5837 694.2012 695.3412 696.3409 697.3643 890.3474 891.3508 898.9190 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.672472 -0.422066 -0.430066 -0.417820 -0.800155 0.475296 0.465379 0.444360 0.452822 -0.941620 0.441891 -0.934513 0.447824 0.456463 0.448706 -0.938577 0.444064 -0.878728 0.466987 -0.922069 0.450574 -0.892606 0.464661 0.474254 -0.915200 0.455536 0.454355 -0.922670 0.451157 0.449288 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3275 9.4221 9.4301 9.4178 8.8002 0.5247 0.5346 0.5556 0.5472 8.9416 0.5581 8.9345 0.5522 0.5435 0.5513 8.9386 0.5559 8.8787 0.5330 8.9221 0.5494 8.8926 0.5353 0.5257 8.9152 0.5445 0.5456 8.9227 0.5488 0.5507 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6725 -0.4221 -0.4301 -0.4178 -0.8002 0.4753 0.4654 0.4444 0.4528 -0.9416 0.4419 -0.9345 0.4478 0.4565 0.4487 -0.9386 0.4441 -0.8787 0.4670 -0.9221 0.4506 -0.8926 0.4647 0.4743 -0.9152 0.4555 0.4544 -0.9227 0.4512 0.4493 3.7050 0.9751 0.9680 0.9813 1.8476 0.7948 0.7744 0.8211 0.7971 1.5990 0.8337 1.6076 0.8196 0.8106 0.8223 1.5968 0.8300 1.6691 0.7805 1.6185 0.8259 1.6890 0.7710 0.7977 1.6262 0.7807 0.8223 1.6132 0.8003 0.8263 3.7050 0.9751 0.9680 0.9813 1.8476 0.7948 0.7744 0.8211 0.7971 1.5990 0.8337 1.6076 0.8196 0.8106 0.8223 1.5968 0.8300 1.6691 0.7805 1.6185 0.8259 1.6890 0.7710 0.7977 1.6262 0.7807 0.8223 1.6132 0.8003 0.8263 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9137 0.8492 0.9063 0.9281 0.6338 0.1025 0.1229 0.1541 0.7600 0.7174 0.1034 0.7525 0.6861 0.7028 0.1590 0.1479 0.7052 0.6931 0.1622 0.1147 0.1303 0.6860 0.1439 0.7451 0.6675 0.1532 0.7645 0.6595 0.7729 0.6594 0.7514 0.6742 0 1 0 2 0 3 0 4 4 5 4 13 4 23 5 24 6 17 7 15 7 21 8 19 9 10 9 13 9 20 10 15 11 12 11 14 11 26 12 21 14 17 15 16 16 27 17 18 19 20 19 29 21 22 21 23 24 25 24 26 27 28 27 29 -0.013277437 -1010.055998095339 8.36832 -10.06895 -1.70063 12.63557 -12.08446 0.55111 -1.88393 4.24401 2.36008 2.96072 7.52554 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9399,-1.0666,.1476;-2.2434,-.989,.6728;-.0232,-.9777,1.2322;-.7751,-2.346,-.4309;-.6793,-.0248,-.8146;-1.4561,.5593,-.9566;-2.4867,.5147,2.7348;2.5588,1.5517,-.6276;1.2018,-2.9639,-1.2739;1.4374,-.2724,-2.7276;2.1269,.2225,-2.2412;-1.6276,3.0671,1.128;-.7184,2.8949,.8261;.6487,-.1589,-2.168;-1.7409,2.4177,1.8489;3.2684,1.0235,-1.0297;3.2871,.2262,-.4615;-1.7557,1.0412,3.0761;-.9768,.5626,2.7712;2.0558,-2.7237,-1.6494;1.8603,-1.8899,-2.1312;.9041,2.0382,.2759;1.1693,1.7022,1.1398;.4026,1.2948,-.1197;-2.7701,1.7322,-.9685;-3.473,1.1962,-.5875;-2.4291,2.2571,-.2091;3.0072,-1.2797,.5194;2.1733,-1.0377,.9385;2.7277,-1.8597,-.2203; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1066.0270393458 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.080e-02 Time for diagonalization 0.033 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.034 sec Total time needed 0.068 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9399,-1.0666,.1476;-2.2434,-.989,.6728;-.0232,-.9777,1.2322;-.7751,-2.346,-.4309;-.6793,-.0248,-.8146;-1.4561,.5593,-.9566;-2.4867,.5147,2.7348;2.5588,1.5517,-.6276;1.2018,-2.9639,-1.2739;1.4374,-.2724,-2.7276;2.1269,.2225,-2.2412;-1.6276,3.0671,1.128;-.7184,2.8949,.8261;.6487,-.1589,-2.168;-1.7409,2.4177,1.8489;3.2684,1.0235,-1.0297;3.2871,.2262,-.4615;-1.7557,1.0412,3.0761;-.9768,.5626,2.7712;2.0558,-2.7237,-1.6494;1.8603,-1.8899,-2.1312;.9041,2.0382,.2759;1.1693,1.7022,1.1398;.4026,1.2948,-.1197;-2.7701,1.7322,-.9685;-3.473,1.1962,-.5875;-2.4291,2.2571,-.2091;3.0072,-1.2797,.5194;2.1733,-1.0377,.9385;2.7277,-1.8597,-.2203; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 2141 GEPOL Volume 1381.0181 GEPOL Surface-area 989.8704 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14951842 1066.02703935 -2076.17655777 -3540.28460218 1464.10804441 -0.12763759 -2014.06423208 1003.91471366 2.00621049 60.999799878798 60.999799878798 121.999599757597 -64.213877621084 -5.522645444134 -69.736523065218 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.2869 -681.2128 -681.1810 -530.4276 -530.3808 -530.0174 -529.9561 -529.9543 -529.8664 -529.7903 -529.7536 -529.5750 -191.5460 -35.1415 -33.8551 -33.8063 -30.4661 -30.3567 -30.2108 -30.0740 -29.8234 -29.7567 -29.6258 -29.4030 -29.1497 -16.8608 -16.0220 -15.9783 -15.8409 -15.7576 -15.5966 -15.5793 -15.5635 -15.4425 -15.3724 -14.7811 -14.6223 -13.1950 -12.8712 -12.7320 -12.6198 -12.5713 -12.4770 -12.3182 -12.2654 -12.1445 -12.1026 -12.0159 -11.5806 -11.4760 -11.1360 -10.6072 -10.1992 -10.0917 -9.8989 -9.8869 -9.8553 -9.7590 -9.7398 -9.6233 -9.5386 2.5962 3.7274 4.3532 4.7426 5.4953 5.7660 6.2275 6.5320 6.7418 7.2902 8.0303 8.1741 8.3399 8.5274 8.8559 9.0973 9.2396 9.3260 9.4501 9.6680 11.2646 13.2070 13.6295 14.5182 15.4321 22.5204 22.6143 22.9157 23.5310 23.8410 24.1109 24.3172 24.4211 25.0744 25.2725 25.7752 25.8880 26.1221 26.2347 26.3794 26.6706 27.1305 27.5462 27.7631 27.9551 28.0535 28.2627 28.5124 28.9355 29.2933 29.4291 29.7315 30.1402 30.4975 30.8558 31.1108 31.1998 31.5170 31.6092 31.6996 32.1295 32.6429 32.8714 32.8973 33.1218 33.4233 33.8101 34.2409 34.5899 34.7658 35.1075 35.8412 36.3485 36.4604 36.8624 37.1312 37.4948 38.7633 38.9192 39.4671 40.1483 40.6054 40.9240 41.8611 42.1074 43.0505 44.9948 46.1291 46.6452 46.8861 47.6682 47.9827 48.0986 48.2431 48.2802 48.3305 48.3592 48.5398 48.5747 48.6380 48.6958 48.8656 48.9053 48.9996 49.0966 49.1649 49.2191 49.2809 49.3956 49.4700 49.5906 49.7015 49.9306 50.1535 50.3109 50.5942 51.0144 51.6473 52.1615 52.5149 53.0725 53.5135 54.2692 54.3512 54.7602 55.1274 56.1615 56.6391 57.5505 63.7554 65.2155 66.0615 67.1553 67.6332 68.0145 68.6523 68.7824 69.1680 69.5569 70.0632 71.1926 72.0202 72.7244 73.4991 73.8726 74.2260 74.3513 74.4895 74.6556 74.7933 76.0565 85.4175 87.4810 89.0717 89.3753 270.9566 687.3558 688.5465 690.9676 693.0817 693.6064 694.2665 695.3357 696.3831 697.4410 890.3216 891.3592 898.9232 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.672843 -0.421454 -0.430620 -0.417738 -0.801871 0.476588 0.465412 0.444398 0.452686 -0.941975 0.441616 -0.934146 0.447740 0.457153 0.448792 -0.939513 0.443798 -0.878668 0.466974 -0.922540 0.450802 -0.893012 0.464505 0.474809 -0.914711 0.456243 0.454968 -0.923053 0.450913 0.449060 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3272 9.4215 9.4306 9.4177 8.8019 0.5234 0.5346 0.5556 0.5473 8.9420 0.5584 8.9341 0.5523 0.5428 0.5512 8.9395 0.5562 8.8787 0.5330 8.9225 0.5492 8.8930 0.5355 0.5252 8.9147 0.5438 0.5450 8.9231 0.5491 0.5509 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6728 -0.4215 -0.4306 -0.4177 -0.8019 0.4766 0.4654 0.4444 0.4527 -0.9420 0.4416 -0.9341 0.4477 0.4572 0.4488 -0.9395 0.4438 -0.8787 0.4670 -0.9225 0.4508 -0.8930 0.4645 0.4748 -0.9147 0.4562 0.4550 -0.9231 0.4509 0.4491 3.7044 0.9759 0.9677 0.9816 1.8458 0.7938 0.7749 0.8214 0.7971 1.5991 0.8339 1.6082 0.8194 0.8102 0.8222 1.5957 0.8303 1.6694 0.7802 1.6181 0.8257 1.6892 0.7714 0.7973 1.6277 0.7795 0.8216 1.6130 0.8011 0.8266 3.7044 0.9759 0.9677 0.9816 1.8458 0.7938 0.7749 0.8214 0.7971 1.5991 0.8339 1.6082 0.8194 0.8102 0.8222 1.5957 0.8303 1.6694 0.7802 1.6181 0.8257 1.6892 0.7714 0.7973 1.6277 0.7795 0.8216 1.6130 0.8011 0.8266 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9148 0.8471 0.9066 0.9270 0.6303 0.1037 0.1239 0.1563 0.7592 0.7160 0.1052 0.7528 0.6864 0.7011 0.1597 0.1479 0.7057 0.6928 0.1624 0.1142 0.1306 0.6861 0.1442 0.7456 0.6667 0.1533 0.7643 0.6579 0.7731 0.6583 0.7504 0.6745 0 1 0 2 0 3 0 4 4 5 4 13 4 23 5 24 6 17 7 15 7 21 8 19 9 10 9 13 9 20 10 15 11 12 11 14 11 26 12 21 14 17 15 16 16 27 17 18 19 20 19 29 21 22 21 23 24 25 24 26 27 28 27 29 -0.013306071 -1010.056016850078 8.24705 -10.01322 -1.76617 12.57099 -12.01190 0.55909 -1.86227 4.21838 2.35611 2.99720 7.61827 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9355,-1.0574,.147;-2.2334,-.9833,.6855;-.0075,-.9656,1.2224;-.7734,-2.3363,-.4331;-.6866,-.0156,-.8176;-1.4668,.5659,-.96;-2.4598,.4959,2.7297;2.5477,1.5459,-.6151;1.2052,-2.9687,-1.2698;1.4314,-.2731,-2.7179;2.1217,.2187,-2.2295;-1.6353,3.062,1.1256;-.7253,2.8952,.8235;.6412,-.1598,-2.16;-1.7448,2.4111,1.8458;3.2621,1.0246,-1.018;3.2846,.2231,-.4557;-1.7404,1.0362,3.0744;-.9511,.5707,2.775;2.0567,-2.726,-1.6498;1.8574,-1.8898,-2.1273;.8989,2.0338,.2767;1.156,1.6918,1.1406;.3936,1.2955,-.1241;-2.7702,1.738,-.9806;-3.4915,1.2175,-.6113;-2.4329,2.2601,-.217;3.0152,-1.2878,.5202;2.1803,-1.0457,.9367;2.7365,-1.8648,-.2221; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1067.0035053657 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.075e-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 0.025 sec Total time needed 0.039 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9355,-1.0574,.147;-2.2334,-.9833,.6855;-.0075,-.9656,1.2224;-.7734,-2.3363,-.4331;-.6866,-.0156,-.8176;-1.4668,.5659,-.96;-2.4598,.4959,2.7297;2.5477,1.5459,-.6151;1.2052,-2.9687,-1.2698;1.4314,-.2731,-2.7179;2.1217,.2187,-2.2295;-1.6353,3.062,1.1256;-.7253,2.8952,.8235;.6412,-.1598,-2.16;-1.7448,2.4111,1.8458;3.2621,1.0246,-1.018;3.2846,.2231,-.4557;-1.7404,1.0362,3.0744;-.9511,.5707,2.775;2.0567,-2.726,-1.6498;1.8574,-1.8898,-2.1273;.8989,2.0338,.2767;1.156,1.6918,1.1406;.3936,1.2955,-.1241;-2.7702,1.738,-.9806;-3.4915,1.2175,-.6113;-2.4329,2.2601,-.217;3.0152,-1.2878,.5202;2.1803,-1.0457,.9367;2.7365,-1.8648,-.2221; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 2138 GEPOL Volume 1380.2857 GEPOL Surface-area 988.3345 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.14987163 1067.00350537 -2077.15337699 -3542.25299444 1465.09961745 -0.12758554 -2014.06188330 1003.91201167 2.00621355 60.999806872327 60.999806872327 121.999613744653 -64.213684681769 -5.522954426165 -69.736639107934 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.2898 -681.2168 -681.1811 -530.4265 -530.3769 -530.0269 -529.9557 -529.9525 -529.8683 -529.7869 -529.7432 -529.5728 -191.5480 -35.1436 -33.8589 -33.8076 -30.4656 -30.3559 -30.2077 -30.0749 -29.8231 -29.7491 -29.6270 -29.3980 -29.1420 -16.8667 -16.0216 -15.9745 -15.8480 -15.7577 -15.5926 -15.5817 -15.5631 -15.4419 -15.3734 -14.7829 -14.6247 -13.2011 -12.8763 -12.7326 -12.6308 -12.5738 -12.4755 -12.3187 -12.2614 -12.1414 -12.0993 -12.0102 -11.5786 -11.4780 -11.1383 -10.6059 -10.1967 -10.0887 -9.8979 -9.8841 -9.8529 -9.7606 -9.7348 -9.6221 -9.5381 2.6025 3.7400 4.3482 4.7437 5.5025 5.7715 6.2350 6.5487 6.7287 7.3264 8.0429 8.1760 8.3612 8.5305 8.8497 9.1110 9.2440 9.3471 9.4527 9.6643 11.2686 13.2069 13.6251 14.5263 15.4237 22.5242 22.6159 22.9023 23.5303 23.8382 24.1163 24.3077 24.4156 25.0544 25.2639 25.7758 25.8808 26.1177 26.2328 26.3789 26.6602 27.1425 27.5367 27.7641 27.9377 28.0590 28.2813 28.5327 28.9386 29.2958 29.4322 29.7328 30.1386 30.5023 30.8803 31.1100 31.2091 31.5214 31.6195 31.7300 32.1486 32.6599 32.8783 32.9273 33.1295 33.4233 33.8348 34.2436 34.5848 34.7939 35.1463 35.7913 36.3597 36.4874 36.8774 37.1222 37.5077 38.8022 38.9271 39.5591 40.1773 40.5902 40.9607 41.8490 42.1097 43.0867 45.0118 46.1151 46.6471 46.8662 47.6611 47.9784 48.0989 48.2509 48.2860 48.3332 48.3661 48.5432 48.5707 48.6368 48.7037 48.8639 48.9014 48.9932 49.1012 49.1610 49.2216 49.2808 49.3904 49.4697 49.5984 49.7089 49.9339 50.1471 50.3245 50.5951 51.0200 51.6471 52.1779 52.5308 53.0740 53.5268 54.2824 54.3669 54.7301 55.1332 56.1685 56.6659 57.5595 63.7647 65.2200 66.0493 67.1626 67.6480 68.0374 68.6598 68.8118 69.2164 69.5281 70.0864 71.1998 72.0297 72.7183 73.5701 73.9184 74.2492 74.3608 74.4908 74.6605 74.7997 76.1549 85.4104 87.4773 89.0773 89.3637 270.9480 687.3472 688.5690 690.9768 693.1124 693.6286 694.3216 695.3183 696.4012 697.4906 890.3096 891.3649 898.9320 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.672761 -0.420983 -0.430932 -0.417617 -0.802552 0.477385 0.465427 0.444522 0.452595 -0.942446 0.441343 -0.933788 0.447771 0.457837 0.448918 -0.940370 0.443551 -0.878811 0.466888 -0.922714 0.450914 -0.893583 0.464297 0.475405 -0.914408 0.456681 0.455415 -0.923185 0.450740 0.448936 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3272 9.4210 9.4309 9.4176 8.8026 0.5226 0.5346 0.5555 0.5474 8.9424 0.5587 8.9338 0.5522 0.5422 0.5511 8.9404 0.5564 8.8788 0.5331 8.9227 0.5491 8.8936 0.5357 0.5246 8.9144 0.5433 0.5446 8.9232 0.5493 0.5511 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6728 -0.4210 -0.4309 -0.4176 -0.8026 0.4774 0.4654 0.4445 0.4526 -0.9424 0.4413 -0.9338 0.4478 0.4578 0.4489 -0.9404 0.4436 -0.8788 0.4669 -0.9227 0.4509 -0.8936 0.4643 0.4754 -0.9144 0.4567 0.4554 -0.9232 0.4507 0.4489 3.7044 0.9766 0.9675 0.9817 1.8450 0.7933 0.7754 0.8217 0.7971 1.5987 0.8343 1.6087 0.8192 0.8098 0.8222 1.5946 0.8305 1.6695 0.7801 1.6178 0.8256 1.6891 0.7718 0.7969 1.6286 0.7788 0.8210 1.6130 0.8015 0.8267 3.7044 0.9766 0.9675 0.9817 1.8450 0.7933 0.7754 0.8217 0.7971 1.5987 0.8343 1.6087 0.8192 0.8098 0.8222 1.5946 0.8305 1.6695 0.7801 1.6178 0.8256 1.6891 0.7718 0.7969 1.6286 0.7788 0.8210 1.6130 0.8015 0.8267 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9151 0.8459 0.9072 0.9261 0.6280 0.1047 0.1251 0.1579 0.7583 0.7145 0.1069 0.7531 0.6864 0.6997 0.1601 0.1480 0.7061 0.6927 0.1624 0.1136 0.1307 0.6862 0.1443 0.7460 0.6661 0.1532 0.7642 0.6562 0.7733 0.6576 0.7500 0.6747 0 1 0 2 0 3 0 4 4 5 4 13 4 23 5 24 6 17 7 15 7 21 8 19 9 10 9 13 9 20 10 15 11 12 11 14 11 26 12 21 14 17 15 16 16 27 17 18 19 20 19 29 21 22 21 23 24 25 24 26 27 28 27 29 -0.013329265 -1010.056020163913 8.17347 -9.97562 -1.80215 12.48862 -11.93643 0.55219 -1.86879 4.21377 2.34498 3.00859 7.64722 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9352,-1.0507,.1495;-2.2318,-.976,.6902;-.0052,-.9594,1.2229;-.7743,-2.3295,-.4307;-.689,-.0104,-.8157;-1.4687,.5716,-.962;-2.438,.4792,2.7238;2.5413,1.5426,-.6086;1.2095,-2.9727,-1.2692;1.4275,-.273,-2.7111;2.1175,.2198,-2.2233;-1.6422,3.059,1.1238;-.7319,2.8968,.8208;.6354,-.1609,-2.1557;-1.75,2.4064,1.8425;3.257,1.0227,-1.0104;3.2834,.2209,-.4491;-1.7305,1.032,3.0734;-.9312,.5784,2.7817;2.0588,-2.728,-1.6532;1.8571,-1.8905,-2.1282;.8953,2.033,.2752;1.1481,1.6928,1.1407;.3872,1.2959,-.1242;-2.772,1.743,-.9893;-3.4995,1.2273,-.6275;-2.4379,2.2642,-.223;3.0222,-1.2969,.5194;2.1882,-1.0547,.9364;2.743,-1.8709,-.2248; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1067.3903924931 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.071e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.030 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9352,-1.0507,.1495;-2.2318,-.976,.6902;-.0052,-.9594,1.2229;-.7743,-2.3295,-.4307;-.689,-.0104,-.8157;-1.4687,.5716,-.962;-2.438,.4792,2.7238;2.5413,1.5426,-.6086;1.2095,-2.9727,-1.2692;1.4275,-.273,-2.7111;2.1175,.2198,-2.2233;-1.6422,3.059,1.1238;-.7319,2.8968,.8208;.6354,-.1609,-2.1557;-1.75,2.4064,1.8425;3.257,1.0227,-1.0104;3.2834,.2209,-.4491;-1.7305,1.032,3.0734;-.9312,.5784,2.7817;2.0588,-2.728,-1.6532;1.8571,-1.8905,-2.1282;.8953,2.033,.2752;1.1481,1.6928,1.1407;.3872,1.2959,-.1242;-2.772,1.743,-.9893;-3.4995,1.2273,-.6275;-2.4379,2.2642,-.223;3.0222,-1.2969,.5194;2.1882,-1.0547,.9364;2.743,-1.8709,-.2248; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 2139 GEPOL Volume 1379.8196 GEPOL Surface-area 987.8839 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.14998514 1067.39039249 -2077.54037763 -3543.03921565 1465.49883802 -0.12743508 -2014.06639334 1003.91640820 2.00620926 60.999806924290 60.999806924290 121.999613848581 -64.214516724468 -5.523154719267 -69.737671443735 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.2893 -681.2175 -681.1761 -530.4225 -530.3710 -530.0226 -529.9547 -529.9518 -529.8707 -529.7806 -529.7333 -529.5734 -191.5435 -35.1449 -33.8609 -33.8051 -30.4638 -30.3541 -30.2060 -30.0750 -29.8229 -29.7454 -29.6295 -29.3965 -29.1430 -16.8724 -16.0218 -15.9719 -15.8534 -15.7620 -15.5949 -15.5892 -15.5690 -15.4496 -15.3815 -14.7835 -14.6283 -13.2015 -12.8769 -12.7284 -12.6343 -12.5706 -12.4720 -12.3115 -12.2574 -12.1370 -12.0948 -12.0050 -11.5752 -11.4787 -11.1372 -10.6030 -10.1934 -10.0851 -9.8982 -9.8835 -9.8531 -9.7608 -9.7317 -9.6167 -9.5410 2.6074 3.7476 4.3471 4.7460 5.5069 5.7712 6.2378 6.5559 6.7204 7.3543 8.0457 8.1847 8.3715 8.5256 8.8463 9.1254 9.2469 9.3540 9.4522 9.6618 11.2625 13.2254 13.6311 14.5333 15.4281 22.5283 22.6279 22.9035 23.5390 23.8447 24.1202 24.3052 24.4146 25.0475 25.2598 25.7780 25.8780 26.1186 26.2321 26.3827 26.6563 27.1296 27.5288 27.7713 27.9296 28.0512 28.2862 28.5429 28.9377 29.3012 29.4290 29.7402 30.1397 30.5073 30.8750 31.1066 31.2037 31.5247 31.6155 31.7346 32.1604 32.6633 32.8885 32.9450 33.1311 33.4222 33.8364 34.2324 34.5879 34.8010 35.1648 35.7770 36.3676 36.5161 36.8853 37.1257 37.5156 38.8308 38.9328 39.6439 40.1969 40.5594 40.9569 41.8275 42.0763 43.0689 45.0312 46.1174 46.6507 46.8678 47.6586 47.9779 48.1016 48.2573 48.2926 48.3389 48.3771 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0.450621 0.448930 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3281 9.4207 9.4308 9.4176 8.8021 0.5225 0.5346 0.5553 0.5475 8.9429 0.5587 8.9334 0.5522 0.5418 0.5510 8.9408 0.5566 8.8791 0.5333 8.9226 0.5489 8.8942 0.5359 0.5242 8.9144 0.5432 0.5444 8.9230 0.5494 0.5511 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6719 -0.4207 -0.4308 -0.4176 -0.8021 0.4775 0.4654 0.4447 0.4525 -0.9429 0.4413 -0.9334 0.4478 0.4582 0.4490 -0.9408 0.4434 -0.8791 0.4667 -0.9226 0.4511 -0.8942 0.4641 0.4758 -0.9144 0.4568 0.4556 -0.9230 0.4506 0.4489 3.7056 0.9771 0.9676 0.9815 1.8456 0.7932 0.7760 0.8218 0.7969 1.5983 0.8343 1.6091 0.8192 0.8096 0.8221 1.5941 0.8307 1.6693 0.7802 1.6178 0.8255 1.6885 0.7720 0.7966 1.6287 0.7785 0.8207 1.6131 0.8014 0.8268 3.7056 0.9771 0.9676 0.9815 1.8456 0.7932 0.7760 0.8218 0.7969 1.5983 0.8343 1.6091 0.8192 0.8096 0.8221 1.5941 0.8307 1.6693 0.7802 1.6178 0.8255 1.6885 0.7720 0.7966 1.6287 0.7785 0.8207 1.6131 0.8014 0.8268 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9147 0.8465 0.9079 0.9257 0.6275 0.1051 0.1262 0.1582 0.7575 0.7135 0.1078 0.7537 0.6862 0.6990 0.1602 0.1482 0.7065 0.6927 0.1623 0.1130 0.1305 0.6864 0.1443 0.7464 0.6658 0.1532 0.7642 0.6549 0.7734 0.6574 0.7504 0.6748 0 1 0 2 0 3 0 4 4 5 4 13 4 23 5 24 6 17 7 15 7 21 8 19 9 10 9 13 9 20 10 15 11 12 11 14 11 26 12 21 14 17 15 16 16 27 17 18 19 20 19 29 21 22 21 23 24 25 24 26 27 28 27 29 -0.013334420 -1010.056031499326 8.17251 -9.97211 -1.79960 12.43396 -11.88124 0.55273 -1.89443 4.23076 2.33633 3.00041 7.62645 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9352,-1.0507,.1495;-2.2318,-.976,.6902;-.0052,-.9594,1.2229;-.7743,-2.3295,-.4307;-.689,-.0104,-.8157;-1.4687,.5716,-.962;-2.438,.4792,2.7238;2.5413,1.5426,-.6086;1.2095,-2.9727,-1.2692;1.4275,-.273,-2.7111;2.1175,.2198,-2.2233;-1.6422,3.059,1.1238;-.7319,2.8968,.8208;.6354,-.1609,-2.1557;-1.75,2.4064,1.8425;3.257,1.0227,-1.0104;3.2834,.2209,-.4491;-1.7305,1.032,3.0734;-.9312,.5784,2.7817;2.0588,-2.728,-1.6532;1.8571,-1.8905,-2.1282;.8953,2.033,.2752;1.1481,1.6928,1.1407;.3872,1.2959,-.1242;-2.772,1.743,-.9893;-3.4995,1.2273,-.6275;-2.4379,2.2642,-.223;3.0222,-1.2969,.5194;2.1882,-1.0547,.9364;2.743,-1.8709,-.2248; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1067.3903924931 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.071e-02 Time for diagonalization 0.033 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.057 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9352,-1.0507,.1495;-2.2318,-.976,.6902;-.0052,-.9594,1.2229;-.7743,-2.3295,-.4307;-.689,-.0104,-.8157;-1.4687,.5716,-.962;-2.438,.4792,2.7238;2.5413,1.5426,-.6086;1.2095,-2.9727,-1.2692;1.4275,-.273,-2.7111;2.1175,.2198,-2.2233;-1.6422,3.059,1.1238;-.7319,2.8968,.8208;.6354,-.1609,-2.1557;-1.75,2.4064,1.8425;3.257,1.0227,-1.0104;3.2834,.2209,-.4491;-1.7305,1.032,3.0734;-.9312,.5784,2.7817;2.0588,-2.728,-1.6532;1.8571,-1.8905,-2.1282;.8953,2.033,.2752;1.1481,1.6928,1.1407;.3872,1.2959,-.1242;-2.772,1.743,-.9893;-3.4995,1.2273,-.6275;-2.4379,2.2642,-.223;3.0222,-1.2969,.5194;2.1882,-1.0547,.9364;2.743,-1.8709,-.2248; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 2139 GEPOL Volume 1379.8196 GEPOL Surface-area 987.8839 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.15000182 1067.39039249 -2077.54039431 -3543.04012880 1465.49973449 -0.12743601 -2014.06744856 1003.91744674 2.00620823 60.999806926377 60.999806926377 121.999613852754 -64.214547590519 -5.523155681867 -69.737703272386 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.2872 -681.2223 -681.1724 -530.4226 -530.3734 -530.0221 -529.9531 -529.9486 -529.8750 -529.7845 -529.7363 -529.5770 -191.5442 -35.1449 -33.8617 -33.8042 -30.4643 -30.3544 -30.2057 -30.0751 -29.8233 -29.7454 -29.6305 -29.3970 -29.1441 -16.8726 -16.0222 -15.9722 -15.8536 -15.7619 -15.5941 -15.5899 -15.5696 -15.4504 -15.3822 -14.7832 -14.6287 -13.2022 -12.8772 -12.7290 -12.6345 -12.5708 -12.4714 -12.3121 -12.2577 -12.1374 -12.0952 -12.0050 -11.5749 -11.4786 -11.1371 -10.6043 -10.1935 -10.0859 -9.8985 -9.8827 -9.8533 -9.7618 -9.7324 -9.6173 -9.5419 2.6072 3.7476 4.3470 4.7460 5.5067 5.7712 6.2375 6.5558 6.7202 7.3542 8.0455 8.1846 8.3712 8.5255 8.8460 9.1251 9.2466 9.3540 9.4520 9.6615 11.2624 13.2249 13.6309 14.5328 15.4278 22.5283 22.6277 22.9033 23.5391 23.8445 24.1200 24.3050 24.4143 25.0471 25.2594 25.7782 25.8776 26.1183 26.2319 26.3826 26.6560 27.1293 27.5287 27.7713 27.9293 28.0507 28.2859 28.5427 28.9380 29.3008 29.4287 29.7397 30.1395 30.5068 30.8752 31.1066 31.2033 31.5247 31.6155 31.7342 32.1599 32.6632 32.8883 32.9449 33.1310 33.4221 33.8359 34.2322 34.5880 34.8006 35.1648 35.7764 36.3673 36.5156 36.8852 37.1256 37.5153 38.8304 38.9323 39.6435 40.1967 40.5589 40.9566 41.8274 42.0765 43.0689 45.0309 46.1173 46.6504 46.8674 47.6584 47.9775 48.1017 48.2572 48.2929 48.3383 48.3767 48.5483 48.5712 48.6357 48.7116 48.8590 48.8975 48.9881 49.0998 49.1622 49.2187 49.2798 49.3971 49.4727 49.6009 49.7116 49.9287 50.1533 50.3299 50.6053 51.0331 51.6486 52.1809 52.5248 53.0711 53.5319 54.2859 54.3696 54.7171 55.1270 56.1772 56.6748 57.5560 63.7995 65.2261 66.0490 67.1742 67.6466 68.0627 68.6630 68.8280 69.2371 69.5096 70.1057 71.1773 72.0503 72.7188 73.6418 73.9215 74.2666 74.3714 74.5173 74.6674 74.8272 76.2006 85.4309 87.4828 89.0870 89.3768 270.9658 687.3443 688.5751 690.9800 693.1249 693.6260 694.3393 695.2905 696.4046 697.4980 890.3221 891.3687 898.9453 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.671890 -0.420754 -0.430787 -0.417538 -0.802126 0.477555 0.465406 0.444765 0.452459 -0.942951 0.441365 -0.933480 0.447793 0.458210 0.449065 -0.940815 0.443457 -0.879058 0.466735 -0.922543 0.451032 -0.894211 0.464116 0.475825 -0.914381 0.456787 0.455603 -0.922968 0.450624 0.448927 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3281 9.4208 9.4308 9.4175 8.8021 0.5224 0.5346 0.5552 0.5475 8.9430 0.5586 8.9335 0.5522 0.5418 0.5509 8.9408 0.5565 8.8791 0.5333 8.9225 0.5490 8.8942 0.5359 0.5242 8.9144 0.5432 0.5444 8.9230 0.5494 0.5511 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6719 -0.4208 -0.4308 -0.4175 -0.8021 0.4776 0.4654 0.4448 0.4525 -0.9430 0.4414 -0.9335 0.4478 0.4582 0.4491 -0.9408 0.4435 -0.8791 0.4667 -0.9225 0.4510 -0.8942 0.4641 0.4758 -0.9144 0.4568 0.4556 -0.9230 0.4506 0.4489 3.7056 0.9770 0.9676 0.9815 1.8456 0.7932 0.7760 0.8218 0.7969 1.5982 0.8343 1.6091 0.8191 0.8095 0.8221 1.5941 0.8307 1.6693 0.7802 1.6179 0.8255 1.6884 0.7720 0.7966 1.6287 0.7785 0.8207 1.6131 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