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:-2.2918,.9832,.6401;-1.0724,1.2521,-1.2473;2.6162,-1.4773,.1926;-.2395,1.7736,.8041;2.0983,.9235,.6613;1.8186,-.3157,-.1745;1.119,2.0609,.3944;4.029,-1.2511,-.041;2.1782,-2.6194,-.5857;-3.3971,.4007,-.0612;-3.4149,-1.1085,.0771;-1.1847,1.3204,-.0347;-2.2253,-1.824,-.5456;2.0711,.6722,1.7253;3.0995,1.309,.456;1.9464,-.0633,-1.2416;.7725,-.6038,-.0509;1.4509,2.9478,.9345;1.1172,2.3277,-.6615;-.4109,1.687,1.7946;4.5949,-2.1463,.2192;4.4079,-.4428,.5831;4.2605,-1.0039,-1.0885;2.7295,-3.5129,-.2903;2.317,-2.4864,-1.6693;1.1184,-2.8135,-.411;-3.3919,.6996,-1.1098;-4.2882,.8276,.3989;-3.4991,-1.3757,1.1336;-4.3384,-1.4507,-.397;-1.2883,-1.5759,-.0445;-2.3489,-2.9044,-.468;-2.116,-1.5805,-1.6032; 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 876.7124976317 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 9.427e-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 0.087 sec Total time needed 0.257 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:-2.2918,.9832,.6401;-1.0724,1.2521,-1.2473;2.6162,-1.4773,.1926;-.2395,1.7736,.804;2.0983,.9235,.6613;1.8186,-.3157,-.1745;1.119,2.0609,.3944;4.029,-1.2511,-.041;2.1782,-2.6194,-.5857;-3.3971,.4007,-.0612;-3.4149,-1.1085,.0771;-1.1847,1.3204,-.0347;-2.2253,-1.824,-.5456;2.0711,.6722,1.7253;3.0995,1.309,.456;1.9464,-.0633,-1.2416;.7725,-.6038,-.0509;1.4509,2.9478,.9345;1.1172,2.3277,-.6615;-.4109,1.687,1.7946;4.5949,-2.1463,.2192;4.4079,-.4428,.5831;4.2605,-1.0039,-1.0885;2.7295,-3.5129,-.2903;2.317,-2.4864,-1.6693;1.1184,-2.8135,-.411;-3.3919,.6996,-1.1098;-4.2882,.8276,.3989;-3.4991,-1.3757,1.1336;-4.3384,-1.4507,-.397;-1.2883,-1.5759,-.0445;-2.3489,-2.9044,-.468;-2.116,-1.5805,-1.6032; 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:-2.2918,.9832,.6401;-1.0724,1.2521,-1.2473;2.6162,-1.4773,.1926;-.2395,1.7736,.8041;2.0983,.9235,.6613;1.8186,-.3157,-.1745;1.119,2.0609,.3944;4.029,-1.2511,-.041;2.1782,-2.6194,-.5857;-3.3971,.4007,-.0612;-3.4149,-1.1085,.0771;-1.1847,1.3204,-.0347;-2.2253,-1.824,-.5456;2.0711,.6722,1.7253;3.0995,1.309,.456;1.9464,-.0633,-1.2416;.7725,-.6038,-.0509;1.4509,2.9478,.9345;1.1172,2.3277,-.6615;-.4109,1.687,1.7946;4.5949,-2.1463,.2192;4.4079,-.4428,.5831;4.2605,-1.0039,-1.0885;2.7295,-3.5129,-.2903;2.317,-2.4864,-1.6693;1.1184,-2.8135,-.411;-3.3919,.6996,-1.1098;-4.2882,.8276,.3989;-3.4991,-1.3757,1.1336;-4.3384,-1.4507,-.397;-1.2883,-1.5759,-.0445;-2.3489,-2.9044,-.468;-2.116,-1.5805,-1.6032; 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 2003 GEPOL Volume 1422.2596 GEPOL Surface-area 894.7288 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -615.05991471 876.71249763 -1491.77241234 -2575.46046181 1083.68804947 -0.02701981 -1227.26168667 612.20177197 2.00466863 52.000012486242 52.000012486242 104.000024972484 -59.911262262567 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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123.6940 124.4468 124.8409 125.3072 125.5469 126.0115 126.1617 127.0811 127.5581 127.9972 128.3127 128.4614 128.6770 128.9010 129.5443 129.6070 130.2485 130.7038 130.8356 131.2183 131.7455 131.8563 132.2133 132.7568 133.0064 133.5867 133.8683 134.0770 134.8744 135.0411 135.1619 135.3220 135.4887 136.0526 136.3632 136.6745 137.0770 137.4068 137.5095 138.0876 138.1943 138.7215 139.4539 139.5852 139.7888 140.0654 140.3933 140.8313 141.3759 141.5294 141.6607 142.1295 142.5939 142.9908 143.5097 143.6875 144.3603 144.5910 144.7604 145.0623 145.3731 145.6366 145.7544 146.3145 146.6648 146.8362 147.5817 147.9779 148.3735 148.5602 148.6839 149.0564 149.2872 149.4400 149.7097 150.0113 150.2356 150.3956 150.5502 150.7996 151.4568 151.6848 151.7156 152.4295 152.6445 152.8447 153.0287 153.5140 153.8136 153.9829 154.0877 154.3998 154.8674 155.1761 155.4463 155.6404 155.9097 156.2733 156.5295 156.5997 156.8338 157.2619 157.6025 158.2014 158.2657 158.4722 158.8264 159.1629 159.3356 159.5895 159.8425 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