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:-2.0947,-.278,-.3338;-.8511,-1.1946,.1184;-3.1327,-.8198,.7306;-1.7597,1.1936,.1683;-2.4587,-.3762,-1.7636;2.7104,.7923,-1.1576;3.5338,.2592,.8829;.4221,-.8981,-.3694;1.2153,-.1632,.4056;2.5506,.3188,-.0297;.717,-1.5086,-1.6924;4.828,.8589,.6345;3.4002,-.399,2.1667;-4.4754,-.3103,.7264;-1.2805,2.2094,-.7262;.8528,.1598,1.3752;.3565,-2.5373,-1.7137;.21,-.969,-2.4948;1.7803,-1.5151,-1.9114;4.812,1.4704,-.2613;5.1077,1.4922,1.4773;5.5964,.0925,.5186;2.5984,-1.1317,2.1589;4.324,-.9314,2.3916;3.2167,.3161,2.971;-4.4915,.7449,.9978;-5.0261,-.8781,1.4703;-4.947,-.4443,-.2467;-.2512,2.0114,-1.0251;-1.3181,3.1472,-.1787;-1.9087,2.2896,-1.6118; 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 1251.5353600431 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 5.595e-05 Time for diagonalization 0.180 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.152 sec Total time needed 0.335 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:-2.0947,-.278,-.3338;-.8511,-1.1946,.1184;-3.1327,-.8198,.7306;-1.7597,1.1936,.1683;-2.4587,-.3762,-1.7636;2.7104,.7923,-1.1576;3.5338,.2592,.8829;.4221,-.8981,-.3694;1.2153,-.1632,.4056;2.5506,.3188,-.0297;.717,-1.5086,-1.6924;4.828,.8589,.6345;3.4002,-.399,2.1667;-4.4754,-.3103,.7264;-1.2805,2.2094,-.7262;.8528,.1598,1.3752;.3565,-2.5373,-1.7137;.21,-.969,-2.4948;1.7803,-1.5151,-1.9114;4.812,1.4704,-.2613;5.1077,1.4922,1.4773;5.5964,.0925,.5186;2.5984,-1.1317,2.1589;4.324,-.9314,2.3916;3.2167,.3161,2.971;-4.4915,.7449,.9978;-5.0261,-.8781,1.4703;-4.947,-.4443,-.2467;-.2512,2.0114,-1.0251;-1.3181,3.1472,-.1787;-1.9087,2.2896,-1.6118; 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:-2.0947,-.278,-.3338;-.8511,-1.1946,.1184;-3.1327,-.8198,.7306;-1.7597,1.1936,.1683;-2.4587,-.3762,-1.7636;2.7104,.7923,-1.1576;3.5338,.2592,.8829;.4221,-.8981,-.3694;1.2153,-.1632,.4056;2.5506,.3188,-.0297;.717,-1.5086,-1.6924;4.828,.8589,.6345;3.4002,-.399,2.1667;-4.4754,-.3103,.7264;-1.2805,2.2094,-.7262;.8528,.1598,1.3752;.3565,-2.5373,-1.7137;.21,-.969,-2.4948;1.7803,-1.5151,-1.9114;4.812,1.4704,-.2613;5.1077,1.4922,1.4773;5.5964,.0925,.5186;2.5984,-1.1317,2.1589;4.324,-.9314,2.3916;3.2167,.3161,2.971;-4.4915,.7449,.9978;-5.0261,-.8781,1.4703;-4.947,-.4443,-.2467;-.2512,2.0114,-1.0251;-1.3181,3.1472,-.1787;-1.9087,2.2896,-1.6118; 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 1920 GEPOL Volume 1509.6149 GEPOL Surface-area 946.0224 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1086.92765996 1251.53536004 -2338.46302000 -3978.60092997 1640.13790997 -0.04308508 -2169.80724411 1082.87958416 2.00373825 63.000043071928 63.000043071928 126.000086143856 -86.053853948025 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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43.8137 44.1084 44.2226 44.5427 44.8248 45.0296 45.3564 45.4043 45.5848 46.1323 46.1772 46.9653 47.0620 47.4336 47.7696 47.8632 48.1464 48.5304 48.7434 49.0926 49.4797 50.1392 50.3999 50.5012 50.7582 51.6322 52.0152 52.1676 52.7172 53.0114 53.0177 53.8808 54.4501 54.7691 55.1488 55.2622 55.5306 55.7843 56.1284 56.4569 56.8770 57.4388 57.7497 58.4230 58.8178 59.1916 59.8583 60.4858 60.7815 61.0361 61.2635 61.6248 61.8869 62.1009 62.2965 62.6705 63.1600 63.2330 63.5479 64.1348 64.4378 64.8653 64.9795 65.3752 65.5524 65.9780 66.2842 66.6656 68.0552 68.2650 69.1360 69.3396 69.5561 70.2424 70.4870 70.5922 71.2406 71.9729 72.0867 72.3516 72.5005 72.6509 72.9910 73.1369 73.6540 74.0941 74.2686 74.6018 75.1462 75.4688 75.6978 75.8951 76.8222 77.3555 77.5285 77.7170 77.8744 78.2796 78.4113 78.6014 78.7216 79.0546 79.2924 79.4488 79.5706 79.9083 80.0184 80.1242 80.4423 80.6214 80.8787 81.0617 81.3937 81.6147 81.7052 81.8368 82.1532 82.2237 82.3552 82.6156 82.8025 82.8649 83.2897 83.4320 83.5339 83.7094 83.9918 84.3342 84.5455 84.9625 85.0555 85.1245 85.3160 85.7345 86.0462 86.2838 86.4603 86.7451 86.9880 87.0980 87.4206 87.4488 87.9019 88.2364 88.5270 88.8470 89.0898 89.2642 89.6181 89.7569 89.9023 90.2571 90.8124 90.9766 91.2906 92.0408 92.2524 92.6135 92.7038 92.8860 93.1559 93.4859 93.8269 94.1167 94.3361 94.9246 95.2052 95.3155 95.5339 95.9251 96.1325 96.2238 96.5920 96.7354 96.8170 97.1980 97.5300 97.6539 97.6754 97.7931 98.1473 98.4746 98.6618 98.8378 99.0613 99.1303 99.4997 100.1429 100.3801 100.5185 100.5796 100.8829 101.0849 101.3382 101.5094 101.6097 101.8820 102.0691 102.3198 102.5744 102.9921 103.2105 104.0758 104.6848 104.8364 105.1124 105.6558 105.8457 106.1615 106.4605 106.8710 107.1451 107.3377 107.6735 107.7547 107.8867 108.0774 108.3080 108.7858 108.9443 109.3717 109.7304 110.0736 110.5548 110.8145 111.1651 111.5021 112.1294 112.3226 112.6336 112.6822 112.9294 112.9797 113.3991 113.5684 114.1198 114.3641 114.8005 114.8891 115.1267 115.2886 115.5901 115.7528 115.8479 116.2817 116.6307 116.7676 116.8164 117.1084 117.3232 117.5705 118.1896 118.2742 118.3705 118.5630 118.7287 119.3128 119.4358 119.7079 120.4726 120.8691 121.4226 122.0369 122.7170 123.0335 124.1668 124.4063 124.5284 124.9509 125.5277 125.7365 126.1750 126.3204 126.6157 126.8332 127.0221 127.3361 127.9495 128.7406 129.7780 130.5962 131.3541 131.4183 132.3290 132.5606 132.9410 132.9770 133.2700 134.5810 135.8923 136.0382 136.6047 136.7944 136.9172 137.1235 137.4265 137.6524 138.0186 138.4669 139.0301 139.3896 139.5533 139.7699 139.9362 140.1411 140.2270 140.9762 141.3903 141.7345 141.8542 142.0385 142.2566 142.3863 142.8352 143.0312 143.3626 143.4860 143.7978 143.8584 143.9965 144.1210 144.4433 144.5803 145.0953 145.6262 145.8577 146.0686 146.1568 146.2413 146.5481 146.8573 146.9700 147.5673 147.8709 147.9836 148.0329 148.1805 148.2479 148.6330 149.1965 149.2730 149.4454 149.7189 150.1017 150.6352 150.6872 150.9839 151.2879 151.5564 151.8658 152.2790 152.5540 152.9697 153.2401 153.6829 153.8842 154.0214 154.8741 155.0136 155.2521 155.3195 155.5221 155.6430 155.9102 156.5660 156.8245 157.1307 157.6958 157.7821 158.2445 159.3921 160.6556 161.4624 161.6105 162.8464 163.1033 163.5603 164.4353 164.7221 167.7219 168.3327 168.5190 169.1198 169.8280 171.1074 172.9795 174.6293 175.3647 176.5884 176.7591 177.4192 178.2688 178.9485 180.9737 181.6371 182.7104 182.8686 183.7723 185.1186 185.7954 187.6160 188.5345 189.2076 189.7644 190.6305 190.8694 191.2358 192.8533 194.7058 195.5243 196.0364 197.1152 197.3552 198.8632 200.5848 201.7299 203.5164 230.7240 232.7489 238.2511 468.8167 621.3609 638.5302 641.5607 642.0265 642.7976 646.7723 647.1042 648.6465 901.5562 1193.1592 1200.0633 1200.2284 1201.3892 1205.3947 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 0.972415 -0.349785 -0.352209 -0.355551 -0.642653 -0.590530 -0.106305 0.210958 -0.280237 0.393026 -0.236702 -0.170680 -0.177619 -0.120633 -0.095627 0.159914 0.115578 0.106234 0.098865 0.101383 0.114804 0.114862 0.122591 0.109913 0.119885 0.126599 0.130071 0.119176 0.113315 0.130203 0.118740 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 14.0276 8.3498 8.3522 8.3556 8.6427 8.5905 7.1063 5.7890 6.2802 5.6070 6.2367 6.1707 6.1776 6.1206 6.0956 0.8401 0.8844 0.8938 0.9011 0.8986 0.8852 0.8851 0.8774 0.8901 0.8801 0.8734 0.8699 0.8808 0.8867 0.8698 0.8813 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 0.9724 -0.3498 -0.3522 -0.3556 -0.6427 -0.5905 -0.1063 0.2110 -0.2802 0.3930 -0.2367 -0.1707 -0.1776 -0.1206 -0.0956 0.1599 0.1156 0.1062 0.0989 0.1014 0.1148 0.1149 0.1226 0.1099 0.1199 0.1266 0.1301 0.1192 0.1133 0.1302 0.1187 5.5754 2.1083 2.1197 2.0643 1.9455 1.8896 3.2217 3.7431 3.8872 4.0826 3.9797 3.8794 3.8926 3.8377 3.8132 1.0023 1.0040 1.0078 1.0157 1.0245 0.9900 0.9893 0.9913 0.9920 0.9873 0.9893 0.9896 0.9930 0.9958 0.9911 1.0020 5.5754 2.1083 2.1197 2.0643 1.9455 1.8896 3.2217 3.7431 3.8872 4.0826 3.9797 3.8794 3.8926 3.8377 3.8132 1.0023 1.0040 1.0078 1.0157 1.0245 0.9900 0.9893 0.9913 0.9920 0.9873 0.9893 0.9896 0.9930 0.9958 0.9911 1.0020 -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 1.1449 1.2472 1.1794 1.8685 0.8603 0.8644 0.8461 1.7248 1.3666 0.9061 0.9222 1.8361 0.9845 0.9779 0.9728 0.9799 0.9624 0.9916 0.9822 0.9763 0.9806 0.9743 0.9783 0.9805 0.9780 0.9760 0.9775 0.9729 0.9769 0.9811 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 -0.013165107 -1086.940825063521 12.26510 -11.63828 0.62682 3.76382 -3.32552 0.43829 4.61320 -1.94825 2.66495 2.77253 7.04722