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:-2.5072,.0528,-.3426;.6272,-.857,-.7325;2.277,.3611,-.4438;2.9967,-.1018,.8997;1.7714,1.7707,.0934;-2.3019,1.4237,.2825;3.0794,.3548,-1.6893;-1.6654,-1.1277,.7575;-.2015,-.7703,.9019;-4.2228,-.4334,.0151;-4.7193,.0362,1.365;3.7056,-1.3492,.9176;.9736,2.6118,-.7537;-2.1307,-1.1023,1.7448;-1.8083,-2.1243,.3349;-.0936,.2288,1.3196;.2744,-1.4783,1.5778;-4.8166,.0031,-.7895;-4.2722,-1.518,-.0987;-5.7635,-.2524,1.4765;-4.1681,-.4054,2.1937;-4.6677,1.1188,1.4533;3.0336,-2.1872,.7298;4.1305,-1.4509,1.9117;4.5078,-1.3572,.1816;-.0375,2.217,-.8444;1.4171,2.7184,-1.7432;.9344,3.5861,-.275; 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 1298.9561307331 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 1.998e-04 Time for diagonalization 0.148 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.072 sec Total time needed 0.223 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:-2.5072,.0528,-.3426;.6272,-.857,-.7325;2.277,.3611,-.4438;2.9967,-.1018,.8997;1.7714,1.7707,.0934;-2.3019,1.4237,.2825;3.0794,.3548,-1.6893;-1.6654,-1.1277,.7575;-.2015,-.7703,.9019;-4.2228,-.4334,.0151;-4.7193,.0362,1.365;3.7056,-1.3492,.9176;.9736,2.6118,-.7537;-2.1307,-1.1023,1.7448;-1.8083,-2.1243,.3349;-.0936,.2288,1.3196;.2744,-1.4783,1.5778;-4.8166,.0031,-.7895;-4.2722,-1.518,-.0987;-5.7635,-.2524,1.4765;-4.1681,-.4054,2.1937;-4.6677,1.1188,1.4533;3.0336,-2.1872,.7298;4.1305,-1.4509,1.9117;4.5078,-1.3572,.1816;-.0375,2.217,-.8444;1.4171,2.7184,-1.7432;.9344,3.5861,-.275; 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:-2.5072,.0528,-.3426;.6272,-.857,-.7325;2.277,.3611,-.4438;2.9967,-.1018,.8997;1.7714,1.7707,.0934;-2.3019,1.4237,.2825;3.0794,.3548,-1.6893;-1.6654,-1.1277,.7575;-.2015,-.7703,.9019;-4.2228,-.4334,.0151;-4.7193,.0362,1.365;3.7056,-1.3492,.9176;.9736,2.6118,-.7537;-2.1307,-1.1023,1.7448;-1.8083,-2.1243,.3349;-.0936,.2288,1.3196;.2744,-1.4783,1.5778;-4.8166,.0031,-.7895;-4.2722,-1.518,-.0987;-5.7635,-.2524,1.4765;-4.1681,-.4054,2.1937;-4.6677,1.1188,1.4533;3.0336,-2.1872,.7298;4.1305,-1.4509,1.9117;4.5078,-1.3572,.1816;-.0375,2.217,-.8444;1.4171,2.7184,-1.7432;.9344,3.5861,-.275; 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 1649 GEPOL Volume 1642.0518 GEPOL Surface-area 910.5035 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1676.50146264 1298.95613073 -2975.45759337 -4893.68197244 1918.22437907 -0.04922388 -3348.38203125 1671.88056861 2.00276389 65.000104591803 65.000104591803 130.000209183605 -105.496422088403 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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72.6173 73.0313 73.0368 73.5823 73.8306 74.1362 74.3598 74.9289 75.2400 75.6613 75.9673 76.3886 76.6855 77.2721 77.7890 78.1479 78.7599 78.9363 79.3513 79.5405 80.0065 80.4379 80.5312 80.6588 80.9857 81.4057 81.5392 81.6997 81.8159 82.0377 82.5011 82.5943 83.1093 83.2503 83.5835 83.6291 83.9259 84.1766 84.5486 84.9705 85.0640 85.1269 85.4979 85.7187 85.7974 86.1415 86.3433 86.4801 87.1084 87.2611 87.5280 87.8467 88.0135 88.1351 88.3952 88.5179 88.7298 88.9874 89.1179 89.5121 89.8604 90.1996 90.4887 90.7477 91.4204 92.0542 92.3004 92.8782 93.0135 93.2535 93.4504 93.6436 94.4018 94.6310 95.0004 95.7170 96.3022 96.4118 97.3775 97.5356 97.5776 97.7754 97.9948 98.2318 98.6654 99.2511 99.9136 100.2953 100.5521 100.7246 100.8143 100.9664 101.3799 101.5541 101.7758 101.9296 102.2237 102.3295 102.5743 102.7986 103.1251 103.3562 104.1331 104.5516 105.1175 105.5034 105.8678 106.1359 106.3176 106.5421 106.7768 106.9888 107.1425 107.6364 108.3218 108.3890 109.0935 109.3598 109.6515 110.0134 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152.8278 152.8580 153.3471 153.8034 154.2591 154.8787 155.0504 155.7090 155.9847 156.0865 156.3523 157.6352 157.6979 158.5760 160.4567 161.5339 163.8426 164.0095 165.9998 167.1456 168.1640 170.7264 173.2092 175.0351 175.6343 175.8307 176.8000 177.2827 180.8044 182.4581 182.9804 183.5099 184.7262 185.1082 185.2884 186.5240 187.5421 187.7242 188.0878 188.3605 189.5544 190.1164 190.7741 191.1134 191.1958 191.7002 192.4191 193.4108 195.2756 196.5712 196.9653 198.8409 201.4114 202.0328 209.8902 213.8365 230.8807 237.4514 247.8610 252.5443 255.2621 259.9137 261.7983 263.4433 458.5049 529.6254 563.2503 632.7402 634.8443 637.3900 642.1674 642.5911 646.5396 1190.1129 1193.0392 1197.6699 1202.2941 -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 0.466704 -0.187562 0.841804 -0.346033 -0.342683 -0.695289 -0.641367 -0.181883 -0.108419 -0.100363 -0.264943 -0.110091 -0.109121 0.140952 0.133755 0.121100 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