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:-1.5447,.0378,-.0937;-1.0173,1.024,-1.2411;-.8945,.542,1.2929;-3.0324,-.0177,-.1087;2.8333,.5889,1.2315;1.6169,1.068,-.5692;.6694,-1.6442,-.6756;-.7309,-1.5765,-.3293;1.6286,-1.1961,.2953;1.9892,.2708,.2676;-1.3031,-2.0677,-1.119;-.9161,-2.1635,.5734;.8449,-1.2458,-1.5882;2.5739,-1.7301,.1503;1.297,-1.4662,1.2995;-.0421,1.1293,-1.2282;-1.2562,1.3768,1.6265;3.0887,1.5234,1.1687; 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 719.3269996441 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 1.569e-04 Time for diagonalization 0.055 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 0.082 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:-1.5447,.0378,-.0937;-1.0173,1.024,-1.2411;-.8945,.542,1.2929;-3.0324,-.0177,-.1087;2.8333,.5889,1.2315;1.6169,1.068,-.5692;.6694,-1.6442,-.6756;-.7309,-1.5765,-.3293;1.6286,-1.1961,.2953;1.9892,.2708,.2676;-1.3031,-2.0677,-1.119;-.9161,-2.1635,.5734;.8449,-1.2458,-1.5882;2.5739,-1.73,.1503;1.297,-1.4662,1.2995;-.0421,1.1293,-1.2282;-1.2562,1.3768,1.6265;3.0887,1.5234,1.1687; 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:-1.5447,.0378,-.0937;-1.0173,1.024,-1.2411;-.8945,.542,1.2929;-3.0324,-.0177,-.1087;2.8333,.5889,1.2315;1.6169,1.068,-.5692;.6694,-1.6442,-.6756;-.7309,-1.5765,-.3293;1.6286,-1.1961,.2953;1.9892,.2708,.2676;-1.3031,-2.0677,-1.119;-.9161,-2.1635,.5734;.8449,-1.2458,-1.5882;2.5739,-1.7301,.1503;1.297,-1.4662,1.2995;-.0421,1.1293,-1.2282;-1.2562,1.3768,1.6265;3.0887,1.5234,1.1687; 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 1139 GEPOL Volume 920.1053 GEPOL Surface-area 573.0190 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -891.61481697 719.32699964 -1610.94181662 -2655.74892208 1044.80710547 -0.05308754 -1780.17927400 888.56445702 2.00343291 44.000027848559 44.000027848559 88.000055697119 -65.599413563562 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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33.0558 33.4104 34.0747 34.3323 34.9686 35.5855 36.0623 36.6409 37.0691 37.1784 37.2333 37.7719 37.9375 38.4298 38.9856 39.1968 39.3851 39.9236 40.8899 41.0387 41.2385 41.5552 42.2474 42.4084 42.7040 42.9553 43.4549 43.6326 43.9150 44.9098 45.0793 45.9676 46.6450 47.3230 47.4559 48.1756 48.4794 49.3708 49.6129 50.4421 51.0897 51.7515 52.4522 52.6508 53.0483 53.6595 54.0451 54.4668 54.9908 55.0665 55.2247 55.7708 56.2012 56.3457 57.0722 57.5967 57.9235 58.3258 58.8341 59.5117 59.9575 60.7028 60.8130 61.3058 62.1999 62.4951 63.1009 63.6735 64.3279 64.9127 65.1384 66.2422 66.9730 67.6370 68.1245 68.3552 69.9410 70.3045 71.2104 72.3307 72.8870 73.3131 74.3107 74.8115 75.0899 76.3452 76.4059 76.8346 77.3627 77.7983 78.7152 79.2553 80.0125 80.3074 81.1530 81.4245 81.8916 82.3679 82.4911 83.6908 83.7942 84.3026 84.4878 84.7914 85.3838 85.4710 86.1323 86.4978 86.6794 87.0446 87.4023 88.0920 88.4010 88.9214 89.1809 89.8163 90.1540 90.5557 91.1163 91.3741 92.1283 92.4758 93.1670 93.4696 94.1326 94.2734 94.5972 94.6523 95.2956 95.5557 96.0989 96.8469 97.4867 98.1714 98.3361 98.7581 98.9552 99.4377 99.6577 100.6007 100.7631 101.5976 102.0530 102.2580 103.0188 103.0877 103.8546 104.1896 105.1524 105.2818 106.1676 107.0640 107.4862 108.0326 108.3085 108.8238 108.9149 109.8192 110.1648 110.6477 111.4535 111.8822 112.0794 112.3400 112.8588 113.4314 113.7530 114.0381 114.8930 115.3125 115.4741 115.9439 116.8432 117.3960 118.2270 118.6539 119.0660 119.2536 119.8859 120.4967 121.1577 121.4150 122.3260 123.4235 123.8268 126.0303 127.7277 128.4104 129.2633 130.0858 130.3880 131.5716 133.0577 134.1380 134.9827 135.1703 135.6200 136.6362 137.1738 137.5388 138.2768 139.8414 140.2865 141.4648 141.5085 141.9520 142.3598 142.6708 143.2457 143.3702 143.6702 143.9499 144.6899 145.2691 146.0106 146.4197 147.3395 147.7575 148.1106 148.2580 148.3636 148.7474 149.9811 150.0288 150.4327 151.1765 151.3507 152.5961 153.2108 153.3387 154.0650 154.7836 155.1799 155.3699 156.1729 157.1957 157.9586 158.2263 161.3049 165.7555 166.6097 166.6769 167.3939 168.8622 170.6413 171.9799 174.5625 174.7612 175.3553 175.9004 176.6121 176.8270 177.1606 177.4206 177.6911 177.7823 179.3054 180.4839 180.9015 181.1677 181.5009 181.6105 182.1806 182.6170 183.6598 184.4064 184.8098 185.5853 186.8175 187.2475 188.3036 188.4734 189.3984 190.4607 190.6773 192.6219 193.4893 194.9186 196.5932 199.3997 200.6319 202.8394 203.4587 205.1714 205.9309 206.8469 217.5011 230.5432 237.1069 461.7147 636.0140 637.4456 641.5042 897.3343 1191.3111 1195.2317 1195.7372 1197.8139 1199.5625 -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 0.860708 -0.439924 -0.376797 -0.702636 -0.298603 -0.472283 -0.322018 -0.100598 -0.033986 0.421542 0.128746 0.118636 0.147824 0.136391 0.122912 0.281171 0.255697 0.273220 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 14.1393 8.4399 8.3768 8.7026 8.2986 8.4723 7.3220 6.1006 6.0340 5.5785 0.8713 0.8814 0.8522 0.8636 0.8771 0.7188 0.7443 0.7268 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 0.8607 -0.4399 -0.3768 -0.7026 -0.2986 -0.4723 -0.3220 -0.1006 -0.0340 0.4215 0.1287 0.1186 0.1478 0.1364 0.1229 0.2812 0.2557 0.2732 5.2263 2.0551 2.1081 1.8986 2.2066 2.0053 2.9958 3.9116 3.8875 4.1118 1.0081 1.0086 1.0231 1.0031 1.0103 1.0301 0.9968 0.9805 5.2263 2.0551 2.1081 1.8986 2.2066 2.0053 2.9958 3.9116 3.8875 4.1118 1.0081 1.0086 1.0231 1.0031 1.0103 1.0301 0.9968 0.9805 -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 1.1506 1.1368 1.8629 0.9316 0.8806 0.9406 1.2625 0.9170 1.8235 0.9878 0.9828 0.9808 0.9630 0.9639 0.9528 0.9548 0.9805 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 -0.007731023 -891.622547996476 5.69059 -2.52306 3.16753 -4.14197 4.16449 0.02252 0.87690 0.15706 1.03396 3.33209 8.46951