Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 P O O O O O N C C C H H H H H H H H 1 2 2 2 2 2 3 4 4 4 5 5 5 5 5 5 5 5 161.00956099999996 AuxInfo=1/0/N:9,8,10,7,5,6,2,3,4,1/E:(7,8)/CRV:3.3,6.1,9.1,10.4/rA:18nP4OOO1OO1NCCC3HHHHHHHH/rB:s1;s1;s1;;;;s1s7;s7;s5s6s9;s8;s8;s7;s9;s9;s2;s3;s5;/rC:-1.3578,.1873,-.1262;-1.3263,.6037,1.4276;-2.9316,.1053,-.4198;-.7095,1.1462,-1.0623;2.8101,.9798,-.6892;1.5574,.769,1.1441;.6205,-1.776,.2479;-.725,-1.5216,-.2202;1.6792,-1.0657,-.4202;1.9748,.3226,.0977;-.8116,-1.829,-1.2651;-1.412,-2.1586,.3408;.681,-1.6565,1.2509;1.4803,-1.0242,-1.492;2.6168,-1.6228,-.3173;-.419,.6813,1.7679;-3.4411,-.4586,.1795;3.0308,1.8437,-.306; 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 580 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 88 Dim 433 ENuc 720.4842997530 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 1.570e-04 Time for diagonalization 0.058 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.085 sec 15 8 8 8 8 8 7 6 6 6 1 1 1 1 1 1 1 1 161.00956099999996 AuxInfo=1/0/N:9,8,10,7,5,6,2,3,4,1/E:(7,8)/CRV:3.3,6.1,9.1,10.4/rA:18nP4OOO1OO1NCCC3HHHHHHHH/rB:s1;s1;s1;;;;s1s7;s7;s5s6s9;s8;s8;s7;s9;s9;s2;s3;s5;/rC:-1.3578,.1873,-.1262;-1.3263,.6037,1.4276;-2.9316,.1053,-.4198;-.7095,1.1462,-1.0623;2.8101,.9798,-.6892;1.5574,.769,1.1441;.6205,-1.776,.2479;-.725,-1.5216,-.2202;1.6792,-1.0657,-.4202;1.9748,.3226,.0977;-.8116,-1.829,-1.2651;-1.412,-2.1586,.3408;.681,-1.6565,1.2509;1.4803,-1.0242,-1.492;2.6168,-1.6228,-.3173;-.419,.6813,1.7679;-3.4411,-.4586,.1795;3.0308,1.8437,-.306; 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" 161.00956099999996 AuxInfo=1/0/N:9,8,10,7,5,6,2,3,4,1/E:(7,8)/CRV:3.3,6.1,9.1,10.4/rA:18nP4OOO1OO1NCCC3HHHHHHHH/rB:s1;s1;s1;;;;s1s7;s7;s5s6s9;s8;s8;s7;s9;s9;s2;s3;s5;/rC:-1.3578,.1873,-.1262;-1.3263,.6037,1.4276;-2.9316,.1053,-.4198;-.7095,1.1462,-1.0623;2.8101,.9798,-.6892;1.5574,.769,1.1441;.6205,-1.776,.2479;-.725,-1.5216,-.2202;1.6792,-1.0657,-.4202;1.9748,.3226,.0977;-.8116,-1.829,-1.2651;-1.412,-2.1586,.3408;.681,-1.6565,1.2509;1.4803,-1.0242,-1.492;2.6168,-1.6228,-.3173;-.419,.6813,1.7679;-3.4411,-.4586,.1795;3.0308,1.8437,-.306; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM P O N C H 2.1200 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 1146 GEPOL Volume 925.2228 GEPOL Surface-area 580.3478 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -891.61328575 720.48429975 -1612.09758550 -2658.68175197 1046.58416647 -0.05527794 -1780.17277280 888.55948705 2.00343680 43.999971071382 43.999971071382 87.999942142764 -65.596151199132 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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32.9812 33.2611 34.0092 34.2876 34.9760 35.6466 35.8998 36.3948 36.7321 37.2168 37.5129 37.8088 37.9493 38.1935 38.9949 39.8910 40.1416 40.3313 40.4127 40.9008 41.2255 41.4091 41.9353 42.5487 42.7771 43.1170 43.5172 43.9425 44.1560 44.6979 45.0995 45.5094 46.4822 46.5416 46.9377 47.8863 48.0752 49.6180 49.9447 50.7946 51.3364 52.0042 52.1261 52.4158 52.9830 53.1226 53.4549 54.0071 54.5769 54.8695 55.3316 55.7384 56.0354 56.5260 56.9846 57.5341 57.8138 58.1021 58.5270 59.4228 59.4808 60.4647 60.9176 61.3489 61.5985 62.4147 63.0749 63.7341 64.5115 65.4195 65.6663 66.1245 66.4330 67.5923 68.0642 68.3468 69.1753 69.5803 71.2074 72.2930 72.7932 73.3228 74.1447 74.8591 75.5168 76.0609 76.2783 76.7006 77.3404 78.2082 78.5010 78.9936 79.7268 80.5419 80.8847 81.4851 81.8980 81.9439 82.6505 83.3327 83.5863 84.0503 84.3276 84.6951 85.3030 85.5197 85.7990 85.9125 86.7088 87.1915 87.8754 88.1450 88.3522 88.9541 89.7085 90.2205 90.6519 90.8608 91.2207 91.7707 92.3744 92.6925 93.0968 93.2936 93.7857 94.3762 94.4183 94.6070 95.4854 95.5981 95.7105 96.3238 97.2362 97.8348 98.3986 98.5960 98.9102 99.5680 99.9158 100.5818 100.7892 101.1458 101.4369 102.2600 102.8427 103.0905 103.1954 103.5865 104.2399 104.9911 106.4746 106.9884 107.3895 107.8849 108.4079 108.8271 109.0776 109.6038 109.7167 110.3142 111.1706 111.2866 111.6941 112.3981 112.8343 113.6833 113.7968 114.2206 114.6047 115.2504 115.3935 115.8218 116.6370 116.8297 117.5134 118.5396 118.8426 118.9986 119.9092 120.6670 120.8195 121.4698 121.9701 123.1268 123.9883 125.9786 127.7307 128.4395 129.1340 130.1129 130.3768 131.7712 133.1045 134.2616 134.9610 135.5952 135.8312 136.5636 137.1335 137.3148 138.4380 139.7613 140.1594 141.0527 141.2280 141.6394 142.3546 142.8817 143.0290 143.6995 143.9854 144.0609 144.4048 145.4086 146.0349 146.5853 147.0660 147.7835 148.1053 148.5184 148.7119 148.8648 149.7808 150.1697 150.6891 150.8946 151.4561 152.4469 152.8868 153.0420 153.6863 154.1913 155.1002 155.4085 156.0817 156.9648 157.9884 158.3174 161.6659 165.8017 166.6027 166.8246 167.3509 168.4290 170.4695 171.7916 174.8673 175.1549 175.7395 176.1508 176.5120 176.6001 177.2710 177.6734 177.9345 178.1286 178.8660 179.7971 180.2453 181.5793 181.7344 182.1280 182.3712 182.6894 183.1601 183.8210 184.1725 185.6730 186.1122 187.2642 187.5872 188.3326 189.1955 190.2895 190.9275 191.8990 192.8472 194.4667 196.6259 198.0529 201.1335 202.2468 202.4390 203.6604 205.1418 206.8280 218.3256 230.1149 236.9293 461.4794 635.8606 637.3672 641.3692 896.3313 1191.3198 1194.2800 1195.7542 1198.0341 1199.8527 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 P O O O O O N C C C H H H H H H H H 0.878491 -0.418075 -0.415318 -0.678256 -0.303343 -0.487165 -0.319392 -0.113495 -0.035262 0.411167 0.118232 0.132962 0.148780 0.120028 0.133843 0.279388 0.275259 0.272156 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 P O O O O O N C C C H H H H H H H H 14.1215 8.4181 8.4153 8.6783 8.3033 8.4872 7.3194 6.1135 6.0353 5.5888 0.8818 0.8670 0.8512 0.8800 0.8662 0.7206 0.7247 0.7278 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8785 -0.4181 -0.4153 -0.6783 -0.3033 -0.4872 -0.3194 -0.1135 -0.0353 0.4112 0.1182 0.1330 0.1488 0.1200 0.1338 0.2794 0.2753 0.2722 5.2120 2.0748 2.1248 1.8855 2.1947 1.9809 2.9836 3.9053 3.8843 4.1249 1.0067 1.0043 1.0243 1.0136 1.0024 1.0050 0.9792 0.9813 5.2120 2.0748 2.1248 1.8855 2.1947 1.9809 2.9836 3.9053 3.8843 4.1249 1.0067 1.0043 1.0243 1.0136 1.0024 1.0050 0.9792 0.9813 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.1391 1.1575 1.8247 0.9303 0.9120 0.9292 1.2533 0.9179 1.8413 0.9855 0.9800 0.9799 0.9650 0.9593 0.9487 0.9846 0.9530 0 1 0 2 0 3 0 7 1 15 2 16 4 9 4 17 5 9 6 7 6 8 6 12 7 10 7 11 8 9 8 13 8 14 -0.007562021 -891.620847769221 3.06548 -2.55770 0.50778 -6.16596 4.17962 -1.98634 0.28419 0.74548 1.02967 2.29425 5.83153