Orca 5.0.4 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 18 19 20 21 22 23 24 25 26 27 28 29 30 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 1 2 2 2 2 2 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 221.0630609999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:6.3,7.3,8.3,10.1,11.1,15.4/rA:31nP4OOOO1O1NC3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s6s7s9;s8;s7;s7;s3;s4;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-2.177,.1754,.2433;-.726,-.3144,-.2516;-3.067,-.2219,-1.0068;-2.543,-.9387,1.3074;-2.2712,1.583,.682;3.3045,-.7114,1.0978;3.8576,.1368,-.9206;.497,-.1548,.3691;1.5485,-.28,-.4466;2.9609,-.2932,-.012;.485,.1036,1.8329;5.2787,-.026,-.6969;3.4987,.7724,-2.1736;-3.1603,.6563,-2.1401;-3.7172,-.8008,2.1252;1.3448,-.4346,-1.4993;-.1334,.9682,2.0756;.0827,-.7553,2.3731;1.4833,.2973,2.2061;5.4698,-.6954,.1351;5.7414,-.4507,-1.5886;5.76,.9314,-.4892;3.4118,.0511,-2.9892;2.5687,1.3283,-2.0919;4.2769,1.4861,-2.4388;-3.883,.212,-2.8183;-2.1992,.7409,-2.6469;-3.5073,1.6458,-1.8461;-3.6669,.1007,2.7339;-3.7448,-1.6706,2.775;-4.6194,-.7827,1.5147; 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 913 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 126 Dim 700 ENuc 1225.0329801920 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 5.621e-05 Time for diagonalization 0.178 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.149 sec Total time needed 0.329 sec 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 221.0630609999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:6.3,7.3,8.3,10.1,11.1,15.4/rA:31nP4OOOO1O1NC3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s6s7s9;s8;s7;s7;s3;s4;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-2.177,.1754,.2433;-.726,-.3144,-.2516;-3.067,-.2219,-1.0068;-2.543,-.9387,1.3074;-2.2712,1.583,.682;3.3045,-.7114,1.0978;3.8576,.1368,-.9206;.497,-.1548,.3691;1.5485,-.28,-.4466;2.9609,-.2932,-.012;.485,.1036,1.8329;5.2787,-.026,-.6969;3.4987,.7724,-2.1736;-3.1603,.6563,-2.1401;-3.7172,-.8008,2.1252;1.3448,-.4346,-1.4993;-.1334,.9682,2.0756;.0827,-.7553,2.3731;1.4833,.2973,2.2061;5.4698,-.6954,.1351;5.7414,-.4507,-1.5886;5.76,.9314,-.4892;3.4118,.0511,-2.9892;2.5687,1.3283,-2.0919;4.2769,1.4861,-2.4388;-3.883,.212,-2.8183;-2.1992,.7409,-2.6469;-3.5073,1.6458,-1.8461;-3.6669,.1007,2.7339;-3.7448,-1.6706,2.775;-4.6194,-.7827,1.5147; 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" 221.0630609999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:6.3,7.3,8.3,10.1,11.1,15.4/rA:31nP4OOOO1O1NC3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s6s7s9;s8;s7;s7;s3;s4;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-2.177,.1754,.2433;-.726,-.3144,-.2516;-3.067,-.2219,-1.0068;-2.543,-.9387,1.3074;-2.2712,1.583,.682;3.3045,-.7114,1.0978;3.8576,.1368,-.9206;.497,-.1548,.3691;1.5485,-.28,-.4466;2.9609,-.2932,-.012;.485,.1036,1.8329;5.2787,-.026,-.6969;3.4987,.7724,-2.1736;-3.1603,.6563,-2.1401;-3.7172,-.8008,2.1252;1.3448,-.4346,-1.4993;-.1334,.9682,2.0756;.0827,-.7553,2.3731;1.4833,.2973,2.2061;5.4698,-.6954,.1351;5.7414,-.4507,-1.5886;5.76,.9314,-.4892;3.4118,.0511,-2.9892;2.5687,1.3283,-2.0919;4.2769,1.4861,-2.4388;-3.883,.212,-2.8183;-2.1992,.7409,-2.6469;-3.5073,1.6458,-1.8461;-3.6669,.1007,2.7339;-3.7448,-1.6706,2.775;-4.6194,-.7827,1.5147; 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 1916 GEPOL Volume 1504.0202 GEPOL Surface-area 941.2398 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -1086.92907862 1225.03298019 -2311.96205881 -3925.53832676 1613.57626795 -0.04242884 -2169.80398789 1082.87490927 2.00374389 63.000022113379 63.000022113379 126.000044226758 -86.057111966590 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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43.5881 44.0135 44.3106 44.3228 44.5135 44.7426 44.9412 45.0207 45.6137 45.6666 45.9418 46.8501 47.0979 47.3699 47.6240 47.7430 48.0384 48.5355 48.7835 49.1634 49.4774 49.5879 50.1589 50.6287 50.9571 51.3164 51.9721 52.2434 52.7493 52.7994 53.1083 53.4627 53.9090 54.2262 54.4923 54.8840 55.2716 55.3864 55.6581 56.0589 56.4874 57.0050 57.6673 58.4465 58.7433 59.0697 59.8097 59.9934 60.4011 60.8246 61.1315 61.1795 61.5271 62.2558 62.5063 62.8184 62.9757 63.0901 63.4493 63.7354 64.4355 64.9162 65.0946 65.3442 65.5023 65.9435 66.4478 67.0633 68.3112 68.4022 69.2008 69.5152 69.8600 70.3583 70.6118 70.9948 71.4610 71.9394 72.1942 72.3526 72.4782 72.5493 72.7030 72.9661 73.6068 74.0846 74.2502 74.6219 75.0174 75.2439 75.8792 76.1736 76.7915 77.0500 77.4290 77.6461 77.9064 78.1484 78.2027 78.5569 78.7857 78.7944 78.9981 79.4556 79.6419 79.7957 80.0130 80.4111 80.5142 80.7520 80.9832 81.1252 81.3719 81.4996 81.8080 82.0988 82.1694 82.2455 82.3451 82.6433 82.8039 83.0692 83.2165 83.4443 83.8278 84.0049 84.2372 84.3676 84.6241 84.7762 85.1089 85.3848 85.6803 85.8293 85.9604 86.3517 86.4731 86.5948 86.6897 86.8625 87.3869 87.6667 87.9007 88.2011 88.2839 88.6408 89.0133 89.1448 89.4281 89.9317 90.1245 90.2822 90.5868 90.7214 90.9587 91.3374 91.7625 92.1377 92.8230 93.1052 93.1288 93.3160 93.4558 93.6020 93.9055 94.0052 94.6471 95.0884 95.6876 95.8438 96.2271 96.3224 96.5402 96.7659 97.0489 97.1042 97.3163 97.4589 97.4828 97.6952 97.9597 98.3072 98.6047 98.7370 98.8360 99.2181 99.6621 100.0862 100.1180 100.3197 100.6146 100.9064 101.0425 101.0812 101.3442 101.8686 102.0160 102.0570 102.2556 102.4968 102.8628 103.3845 103.9016 104.3089 104.6465 105.3607 106.0124 106.1588 106.2457 106.5418 106.6263 107.1716 107.4210 107.5455 107.6710 107.8163 107.8226 108.2072 109.0162 109.0404 109.3157 109.6172 109.8654 110.4534 110.7625 111.1729 111.3964 111.7846 112.0928 112.2908 112.5193 112.6434 112.8225 112.9756 113.3023 113.8251 114.1191 114.5266 114.8376 115.0775 115.1185 115.4779 115.9455 116.2113 116.4278 116.5144 116.6437 116.9098 117.1564 117.4577 117.6435 117.8357 117.9785 118.4951 118.5842 118.6944 118.7907 119.4558 119.7841 120.2532 120.7550 121.4997 122.1225 122.6291 122.9031 124.1093 124.4291 124.7771 125.3833 125.5136 125.9043 126.1733 126.2230 126.5842 126.8199 126.9279 127.5991 127.7989 128.6758 130.2178 130.7160 131.0669 131.7309 132.3952 132.6672 132.7673 132.9930 133.5936 134.2486 135.7189 135.8988 136.5564 136.6493 137.1924 137.3063 137.3522 137.9256 138.1964 138.4111 138.7683 139.0160 139.3782 139.7820 139.8601 140.6031 140.7990 141.0904 141.3324 141.4608 141.5072 141.9039 142.4044 142.5520 142.6742 143.0685 143.3554 143.7291 143.8438 143.8941 144.0480 144.2856 144.6512 145.0228 145.4417 145.7967 145.8623 146.1032 146.3915 146.6151 146.6794 146.7836 146.9834 147.2249 147.5166 147.7730 147.9803 148.2705 148.5810 148.7521 149.4851 149.5809 149.7998 150.0842 150.5109 150.6790 150.9281 151.1479 151.3666 151.5710 151.9568 152.2274 152.4656 152.7183 152.8990 153.2682 153.4627 153.6131 154.8145 154.9118 155.1007 155.3658 155.5279 155.8087 155.9011 156.3106 156.6045 156.9829 157.5354 158.0803 158.9867 159.1401 160.1696 161.4704 161.7399 163.2885 163.4804 163.6730 164.0454 165.2542 167.8049 168.2422 168.6046 169.3316 170.0511 170.7717 171.3652 174.9446 175.9704 176.2890 176.7082 177.8249 179.0085 180.3299 180.7633 181.5757 182.5635 183.0365 183.7019 185.4883 185.7044 186.8580 189.2547 189.4857 190.1334 190.5098 190.5721 190.9984 192.0134 192.5949 195.5156 197.5006 197.8603 198.6346 200.0381 200.9797 202.5193 203.2181 230.6738 232.5579 238.3645 469.6313 620.6907 638.9635 641.7240 641.9474 642.1068 647.0583 647.4361 648.6675 901.5728 1192.9115 1198.5880 1200.5949 1202.1682 1206.4455 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 28 29 30 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 0.964045 -0.312151 -0.356228 -0.350178 -0.637493 -0.594193 -0.111824 0.224631 -0.287110 0.383848 -0.260489 -0.171924 -0.185712 -0.113513 -0.113801 0.147474 0.113059 0.124703 0.105119 0.100243 0.114583 0.113551 0.120343 0.120638 0.111216 0.129867 0.126391 0.116606 0.120245 0.129686 0.128370 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 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 14.0360 8.3122 8.3562 8.3502 8.6375 8.5942 7.1118 5.7754 6.2871 5.6162 6.2605 6.1719 6.1857 6.1135 6.1138 0.8525 0.8869 0.8753 0.8949 0.8998 0.8854 0.8864 0.8797 0.8794 0.8888 0.8701 0.8736 0.8834 0.8798 0.8703 0.8716 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9640 -0.3122 -0.3562 -0.3502 -0.6375 -0.5942 -0.1118 0.2246 -0.2871 0.3838 -0.2605 -0.1719 -0.1857 -0.1135 -0.1138 0.1475 0.1131 0.1247 0.1051 0.1002 0.1146 0.1136 0.1203 0.1206 0.1112 0.1299 0.1264 0.1166 0.1202 0.1297 0.1284 5.5792 2.1652 2.1086 2.0922 1.9421 1.8945 3.1728 3.7841 3.8002 4.1458 3.9117 3.8829 3.8929 3.8351 3.8295 1.0110 1.0166 0.9999 1.0306 1.0240 0.9891 0.9878 0.9853 0.9896 0.9922 0.9892 0.9873 0.9957 0.9944 0.9895 0.9893 5.5792 2.1652 2.1086 2.0922 1.9421 1.8945 3.1728 3.7841 3.8002 4.1458 3.9117 3.8829 3.8929 3.8351 3.8295 1.0110 1.0166 0.9999 1.0306 1.0240 0.9891 0.9878 0.9853 0.9896 0.9922 0.9892 0.9873 0.9957 0.9944 0.9895 0.9893 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 -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 1.1323 1.2340 1.2076 1.8595 1.0037 0.8607 0.8578 1.7419 1.3420 0.9051 0.9186 1.7644 0.9533 1.0241 0.9740 0.9666 0.9753 0.9847 0.9821 0.9794 0.9791 0.9801 0.9779 0.9801 0.9760 0.9762 0.9800 0.9773 0.9760 0.9763 0 1 0 2 0 3 0 4 1 7 2 13 3 14 5 9 6 9 6 11 6 12 7 8 7 10 8 9 8 15 10 16 10 17 10 18 11 19 11 20 11 21 12 22 12 23 12 24 13 25 13 26 13 27 14 28 14 29 14 30 -0.011889841 -1086.940968460991 9.81481 -10.46666 -0.65185 2.59867 -2.37938 0.21929 -4.83843 2.76165 -2.07678 2.18769 5.56068