Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 3s2p1d 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:-.1418,.3617,.3991;1.087,-1.3817,-.2871;-4.4975,.6102,1.8155;3.1674,.7803,-1.1429;3.5106,.4186,.2568;2.0672,.7997,-.0929;3.1882,-.2547,-2.2388;3.5871,2.1486,-1.6267;3.8784,-.9558,.6729;.9971,-.2038,-.0244;3.7102,-1.4215,1.913;-1.3105,-.4436,.5818;3.0699,-.6012,2.9945;4.0958,-2.8178,2.2886;-2.1276,.0911,1.7495;-2.2236,-.3362,-.6152;-3.463,.042,-.2626;-3.5099,.2929,1.1804;-1.7368,-.6619,-1.9761;-4.6493,.2451,-1.1514;-4.6421,1.6224,-1.746;-4.5933,1.8776,-3.0477;3.9932,1.2059,.8314;1.7614,1.7874,.2304;2.4816,.0103,-3.0273;4.1826,-.2828,-2.6881;2.9532,-1.2618,-1.9067;2.9245,2.5044,-2.4177;3.5746,2.8856,-.823;4.6004,2.1155,-2.0316;4.3158,-1.608,-.0769;-1.0242,-1.4855,.7402;3.3059,.4598,2.9129;3.3793,-.9369,3.9847;1.9802,-.6914,2.9552;3.2311,-3.37,2.6663;4.8357,-2.8188,3.0929;4.5086,-3.3725,1.4463;-1.7423,1.0491,2.1057;-2.1507,-.5874,2.6026;-.9606,.0405,-2.2893;-1.2889,-1.6569,-1.9968;-2.5324,-.6262,-2.7173;-5.5614,.1049,-.5647;-4.6651,-.5038,-1.9451;-4.6668,2.4465,-1.0389;-4.5856,2.8924,-3.4242;-4.5655,1.0832,-3.7847; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1364 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 1046 ENuc 1823.3719744270 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 20 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-07 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 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 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 1.808e-05 Time for diagonalization 0.375 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.273 sec Total time needed 0.657 sec 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:-.1418,.3617,.3991;1.087,-1.3817,-.2871;-4.4975,.6102,1.8155;3.1674,.7803,-1.1429;3.5106,.4186,.2568;2.0672,.7997,-.0929;3.1882,-.2547,-2.2388;3.5871,2.1485,-1.6267;3.8784,-.9558,.6729;.9971,-.2038,-.0244;3.7102,-1.4215,1.913;-1.3105,-.4436,.5818;3.0699,-.6012,2.9945;4.0958,-2.8178,2.2886;-2.1276,.0911,1.7495;-2.2236,-.3362,-.6152;-3.463,.042,-.2626;-3.5099,.2929,1.1804;-1.7368,-.6619,-1.9761;-4.6493,.2451,-1.1514;-4.6421,1.6224,-1.746;-4.5933,1.8776,-3.0477;3.9932,1.2059,.8314;1.7614,1.7874,.2304;2.4816,.0103,-3.0273;4.1826,-.2828,-2.6881;2.9532,-1.2618,-1.9067;2.9245,2.5044,-2.4177;3.5746,2.8856,-.823;4.6004,2.1155,-2.0316;4.3158,-1.608,-.0769;-1.0242,-1.4855,.7402;3.3059,.4598,2.9129;3.3793,-.9369,3.9847;1.9802,-.6914,2.9552;3.2311,-3.37,2.6663;4.8357,-2.8188,3.0929;4.5086,-3.3725,1.4463;-1.7423,1.0491,2.1057;-2.1507,-.5874,2.6026;-.9606,.0405,-2.2893;-1.2889,-1.6569,-1.9968;-2.5324,-.6262,-2.7173;-5.5614,.1049,-.5647;-4.6651,-.5038,-1.9451;-4.6668,2.4465,-1.0389;-4.5856,2.8924,-3.4242;-4.5655,1.0832,-3.7847; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:-.1418,.3617,.3991;1.087,-1.3817,-.2871;-4.4975,.6102,1.8155;3.1674,.7803,-1.1429;3.5106,.4186,.2568;2.0672,.7997,-.0929;3.1882,-.2547,-2.2388;3.5871,2.1486,-1.6267;3.8784,-.9558,.6729;.9971,-.2038,-.0244;3.7102,-1.4215,1.913;-1.3105,-.4436,.5818;3.0699,-.6012,2.9945;4.0958,-2.8178,2.2886;-2.1276,.0911,1.7495;-2.2236,-.3362,-.6152;-3.463,.042,-.2626;-3.5099,.2929,1.1804;-1.7368,-.6619,-1.9761;-4.6493,.2451,-1.1514;-4.6421,1.6224,-1.746;-4.5933,1.8776,-3.0477;3.9932,1.2059,.8314;1.7614,1.7874,.2304;2.4816,.0103,-3.0273;4.1826,-.2828,-2.6881;2.9532,-1.2618,-1.9067;2.9245,2.5044,-2.4177;3.5746,2.8856,-.823;4.6004,2.1155,-2.0316;4.3158,-1.608,-.0769;-1.0242,-1.4855,.7402;3.3059,.4598,2.9129;3.3793,-.9369,3.9847;1.9802,-.6914,2.9552;3.2311,-3.37,2.6663;4.8357,-2.8188,3.0929;4.5086,-3.3725,1.4463;-1.7423,1.0491,2.1057;-2.1507,-.5874,2.6026;-.9606,.0405,-2.2893;-1.2889,-1.6569,-1.9968;-2.5324,-.6262,-2.7173;-5.5614,.1049,-.5647;-4.6651,-.5038,-1.9451;-4.6668,2.4465,-1.0389;-4.5856,2.8924,-3.4242;-4.5655,1.0832,-3.7847; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.5200 1.8500 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 2907 GEPOL Volume 2205.7749 GEPOL Surface-area 1330.7819 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -965.41420441 1823.37197443 -2788.78617883 -4933.21027409 2144.42409525 -0.03599066 -1926.41219983 960.99799542 2.00459544 82.000041190711 82.000041190711 164.000082381423 -95.140698818847 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 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95.4865 95.7204 95.8314 95.8883 96.0880 96.1590 96.2351 96.4679 96.5728 96.7415 96.9345 97.1064 97.2019 97.2971 97.4760 97.7985 97.8596 97.9217 98.0440 98.3070 98.4684 98.5940 98.6660 98.7773 98.8899 99.0930 99.1443 99.3088 99.3987 99.5660 99.7737 99.9373 100.1126 100.3265 100.4701 100.7112 100.8178 100.9601 101.0885 101.1393 101.4329 101.4621 101.6577 101.7175 101.9836 102.3191 102.3946 102.5228 102.6271 102.8796 102.9781 103.0829 103.3452 103.6311 103.7152 103.7880 104.0988 104.1915 104.2664 104.3544 104.6002 104.8334 105.0896 105.1326 105.7254 105.9357 105.9549 106.1664 106.2775 106.4236 106.6829 106.7237 106.9205 107.1069 107.3846 107.5018 107.7283 107.8134 107.9041 107.9978 108.3234 108.4702 108.9033 108.9650 109.0173 109.2084 109.2887 109.3798 109.5195 109.7047 109.8154 109.8359 110.1230 110.2543 110.3737 110.5292 110.5940 110.9470 111.0903 111.2096 111.2476 111.4438 111.5771 111.7064 111.9025 111.9508 112.1898 112.3582 112.6225 112.6376 112.7969 112.8566 113.0613 113.2005 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