Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 1 1 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 231.1655609999999 AuxInfo=1/0/N:11,12,13,10,9,8,7,6,4,5,3,2,1/E:(2,3)(9,10)/CRV:7.1,8.1,11.4,13.3/rA:28nS3SP4OOO1O1CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s3;s1;s2s8;s1;s10;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-2.9824,-.8735,.7403;1.1969,.4383,1.4287;1.5297,.6858,-.6154;1.7674,-.7377,-1.2785;2.9931,1.3139,-.6405;-3.4106,-2.2999,.4504;.4467,1.4155,-1.3151;-1.1757,-.9396,.9682;-.6286,.3907,1.4483;-3.0413,.0168,-.8469;-2.4801,-.761,-2.0173;2.7407,-1.6731,-.7977;3.2365,2.6402,-.1468;-1.0135,-1.7143,1.7188;-.7232,-1.2813,.0377;-.9912,1.2424,.8755;-.9001,.5664,2.4891;-4.0996,.2382,-.9978;-2.5367,.9737,-.703;-2.6367,-.1867,-2.93;-1.4101,-.9424,-1.9299;-2.9852,-1.7172,-2.1416;3.7477,-1.3562,-1.064;2.5242,-2.6235,-1.2776;2.671,-1.8018,.2833;3.2131,2.6575,.9425;2.508,3.3499,-.5375;4.2282,2.9242,-.4872; 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 808 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 130 Dim 646 ENuc 1304.8120608875 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 1.551e-04 Time for diagonalization 0.141 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.073 sec Total time needed 0.217 sec 16 16 15 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 231.1655609999999 AuxInfo=1/0/N:11,12,13,10,9,8,7,6,4,5,3,2,1/E:(2,3)(9,10)/CRV:7.1,8.1,11.4,13.3/rA:28nS3SP4OOO1O1CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s3;s1;s2s8;s1;s10;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-2.9824,-.8735,.7403;1.1969,.4383,1.4287;1.5297,.6858,-.6154;1.7674,-.7377,-1.2785;2.9931,1.3139,-.6405;-3.4106,-2.2999,.4504;.4467,1.4155,-1.3151;-1.1757,-.9396,.9682;-.6286,.3907,1.4483;-3.0413,.0168,-.8469;-2.4801,-.761,-2.0173;2.7407,-1.6731,-.7977;3.2365,2.6402,-.1468;-1.0135,-1.7143,1.7188;-.7232,-1.2813,.0377;-.9912,1.2424,.8755;-.9001,.5664,2.4891;-4.0996,.2382,-.9978;-2.5367,.9737,-.703;-2.6367,-.1867,-2.93;-1.4101,-.9424,-1.9299;-2.9852,-1.7172,-2.1416;3.7477,-1.3562,-1.064;2.5242,-2.6235,-1.2776;2.671,-1.8018,.2833;3.2131,2.6575,.9425;2.508,3.3499,-.5375;4.2282,2.9242,-.4872; 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" 231.1655609999999 AuxInfo=1/0/N:11,12,13,10,9,8,7,6,4,5,3,2,1/E:(2,3)(9,10)/CRV:7.1,8.1,11.4,13.3/rA:28nS3SP4OOO1O1CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s3;s1;s2s8;s1;s10;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-2.9824,-.8735,.7403;1.1969,.4383,1.4287;1.5297,.6858,-.6154;1.7674,-.7377,-1.2785;2.9931,1.3139,-.6405;-3.4106,-2.2999,.4504;.4467,1.4155,-1.3151;-1.1757,-.9396,.9682;-.6286,.3907,1.4483;-3.0413,.0168,-.8469;-2.4801,-.761,-2.0173;2.7407,-1.6731,-.7977;3.2365,2.6402,-.1468;-1.0135,-1.7143,1.7188;-.7232,-1.2813,.0377;-.9912,1.2424,.8755;-.9001,.5664,2.4891;-4.0996,.2382,-.9978;-2.5367,.9737,-.703;-2.6367,-.1867,-2.93;-1.4101,-.9424,-1.9299;-2.9852,-1.7172,-2.1416;3.7477,-1.3562,-1.064;2.5242,-2.6235,-1.2776;2.671,-1.8018,.2833;3.2131,2.6575,.9425;2.508,3.3499,-.5375;4.2282,2.9242,-.4872; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O C H 2.4900 2.1200 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 1644 GEPOL Volume 1675.7743 GEPOL Surface-area 938.7422 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1676.50021726 1304.81206089 -2981.31227815 -4904.59152639 1923.27924825 -0.04476507 -3348.36191822 1671.86170096 2.00277446 65.000058488060 65.000058488060 130.000116976120 -105.494073354586 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 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152.7221 153.1689 153.4593 153.5943 153.6909 154.4961 154.8327 155.5343 155.9111 156.5888 157.9712 158.1299 158.2455 159.0252 160.2545 162.0761 162.5034 165.0431 166.6281 167.5239 168.8154 170.4250 173.2800 175.0084 175.5073 176.1915 177.0718 178.1667 180.8126 182.0910 183.2714 183.5433 183.9385 184.2261 185.5544 186.6434 187.4177 187.7032 188.6422 188.9932 189.2365 189.4227 190.3719 190.6712 191.0651 191.4722 192.5244 192.5607 194.8102 196.3247 198.3496 198.3938 200.7350 202.8760 209.6599 214.2597 231.6963 237.5244 247.5503 252.2946 256.0617 260.1094 260.4796 263.4431 457.0741 528.5755 562.6067 632.5895 634.0634 637.5886 642.0353 642.5513 646.4268 1189.0436 1193.8414 1200.3666 1202.1915 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 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 0.477702 -0.192228 0.857756 -0.344123 -0.354827 -0.705402 -0.638043 -0.164060 -0.124575 -0.119782 -0.274082 -0.108050 -0.113596 0.143449 0.116486 0.131259 0.151159 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