Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 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 O O N N 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 1 1 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.0269,.3217,1.0605;-1.5513,1.5398,-.781;3.7742,-.9544,-.3984;.0115,1.1365,.8212;2.0102,.8066,-.638;2.7684,-.1452,.2746;1.1246,1.7672,.1445;3.1637,-1.8943,-1.3178;4.5395,-1.683,.5944;-3.3978,.1878,.6695;-3.6229,-.9146,-.3455;-1.209,1.0343,.2757;-5.1081,-1.0685,-.6389;2.7245,1.4058,-1.2083;1.3957,.2675,-1.3634;2.0547,-.7864,.8211;3.281,.4534,1.0335;1.7204,2.287,.8971;.7339,2.5356,-.5199;.2027,.6137,1.662;2.6459,-1.3779,-2.1253;2.4399,-2.5658,-.8309;3.9324,-2.516,-1.7779;3.9274,-2.3718,1.1969;5.0278,-.9898,1.2803;5.3201,-2.2731,.1125;-3.786,1.1417,.3061;-3.9236,-.0466,1.5955;-3.0863,-.6965,-1.2709;-3.2225,-1.854,.0431;-5.5322,-.1479,-1.0432;-5.2829,-1.8581,-1.369;-5.6688,-1.3229,.262; 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 857 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 104 Dim 683 ENuc 837.1421826169 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 9.512e-05 Time for diagonalization 0.168 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.084 sec Total time needed 0.255 sec 8 8 7 7 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 1 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.0269,.3217,1.0605;-1.5513,1.5398,-.781;3.7742,-.9544,-.3984;.0115,1.1365,.8212;2.0102,.8066,-.638;2.7684,-.1452,.2746;1.1246,1.7672,.1445;3.1637,-1.8943,-1.3178;4.5395,-1.683,.5944;-3.3978,.1878,.6695;-3.6229,-.9146,-.3455;-1.209,1.0343,.2757;-5.1081,-1.0685,-.6389;2.7245,1.4058,-1.2083;1.3957,.2675,-1.3634;2.0547,-.7864,.8211;3.281,.4534,1.0335;1.7204,2.287,.8971;.7339,2.5356,-.5199;.2027,.6137,1.662;2.6459,-1.3779,-2.1253;2.4399,-2.5658,-.8309;3.9324,-2.516,-1.7779;3.9274,-2.3718,1.1969;5.0278,-.9898,1.2803;5.3201,-2.2731,.1125;-3.786,1.1417,.3061;-3.9236,-.0466,1.5955;-3.0863,-.6965,-1.2709;-3.2225,-1.854,.0431;-5.5322,-.1479,-1.0432;-5.2829,-1.8581,-1.369;-5.6688,-1.3229,.262; 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" 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.0269,.3217,1.0605;-1.5513,1.5398,-.781;3.7742,-.9544,-.3984;.0115,1.1365,.8212;2.0102,.8066,-.638;2.7684,-.1452,.2746;1.1246,1.7672,.1445;3.1637,-1.8943,-1.3178;4.5395,-1.683,.5944;-3.3978,.1878,.6695;-3.6229,-.9146,-.3455;-1.209,1.0343,.2757;-5.1081,-1.0685,-.6389;2.7245,1.4058,-1.2083;1.3957,.2675,-1.3634;2.0547,-.7864,.8211;3.281,.4534,1.0335;1.7204,2.287,.8971;.7339,2.5356,-.5199;.2027,.6137,1.662;2.6459,-1.3779,-2.1253;2.4399,-2.5658,-.8309;3.9324,-2.516,-1.7779;3.9274,-2.3718,1.1969;5.0278,-.9898,1.2803;5.3201,-2.2731,.1125;-3.786,1.1417,.3061;-3.9236,-.0466,1.5955;-3.0863,-.6965,-1.2709;-3.2225,-1.854,.0431;-5.5322,-.1479,-1.0432;-5.2829,-1.8581,-1.369;-5.6688,-1.3229,.262; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 1.5200 1.8900 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 2014 GEPOL Volume 1424.2668 GEPOL Surface-area 903.8827 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -615.05977787 837.14218262 -1452.20196049 -2495.96391129 1043.76195080 -0.02708884 -1227.26586860 612.20609073 2.00466132 51.999952292596 51.999952292596 103.999904585191 -59.909926265344 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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95.5890 95.8404 96.1416 96.5045 96.8457 97.0201 97.1076 97.1739 97.8694 97.9767 98.2959 98.5770 98.6574 98.7630 99.1020 99.5112 99.6998 99.9371 100.1142 100.1985 100.4607 100.6846 100.9997 101.0985 101.6293 102.0782 102.1720 102.2746 102.3238 102.9893 103.0642 103.6010 103.6348 103.9319 104.3231 104.6663 105.0941 105.3476 105.6104 105.8778 105.9470 106.1977 106.5770 106.7286 107.1482 107.2321 107.6718 107.8473 108.0210 108.1712 108.3257 108.3962 108.7106 108.7826 108.8234 109.1036 109.2070 109.6118 109.7961 110.1386 110.3246 110.9193 111.4934 111.5957 111.8439 111.9531 112.2801 112.4500 112.6745 112.9359 113.2760 113.3856 113.6970 114.0220 114.1227 114.2203 114.3320 114.5673 114.6323 115.0675 115.2250 115.3661 115.7300 116.0679 116.1212 116.3187 116.5134 117.0251 117.1621 117.3864 117.4727 117.9861 118.0825 118.3462 118.3935 118.7718 118.8937 119.0657 119.3749 119.6175 119.9149 120.3881 120.5049 120.5340 120.7088 120.7303 121.2488 121.6469 121.7993 121.9204 122.0255 122.7142 123.1430 123.6360 123.8225 124.3529 125.3117 125.5124 125.8779 126.1997 126.4925 127.0911 127.7662 128.0645 128.4674 128.4990 128.6721 128.9822 129.4269 130.0681 130.3432 130.4794 130.7168 131.0916 131.8059 132.1026 132.8095 133.0035 133.5487 133.6783 134.1561 134.6747 134.7688 135.2937 135.3635 135.8250 136.1508 136.5632 136.7877 136.9317 137.0372 137.5058 137.9199 138.0310 138.1545 138.5072 138.9114 139.4671 139.7510 140.1481 140.5242 141.2309 141.3970 141.7751 142.0134 142.3732 143.2294 143.4015 143.8211 144.0198 144.4259 144.7144 145.0074 145.3892 145.6606 145.8007 146.0851 146.2972 146.6833 147.1238 147.5361 148.1055 148.2841 148.5070 148.6465 148.7769 148.9342 149.1324 149.5581 149.6671 150.0916 150.4251 151.1245 151.6012 151.6468 151.9843 152.1446 152.4069 152.7162 152.8536 153.0739 153.5100 153.9999 154.1450 154.5501 154.8054 155.0200 155.1449 155.4088 155.4615 155.7353 155.8664 156.5180 157.1227 157.3573 157.4631 157.9660 158.3131 158.3709 158.4674 158.8336 159.2060 159.3215 159.7803 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