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:-2.2604,.4502,.1648;-.8282,-.2432,-.1127;-3.1446,-.2875,-.9219;-2.8116,-.1342,1.5257;-2.2441,1.9249,.1538;3.1072,1.2913,.5723;3.7724,-.3841,-.788;.3969,.1656,.3735;1.425,-.0341,-.4561;2.8238,.3414,-.164;.4105,.6838,1.7676;5.1649,.0077,-.7199;3.4984,-1.5935,-1.5417;-2.9757,-.0113,-2.3212;-2.7995,-1.5353,1.8373;1.2068,-.4691,-1.4241;-.0193,1.686,1.8195;-.1771,.0353,2.4187;1.4182,.7363,2.163;5.6171,-.0854,-1.7073;5.2674,1.0393,-.3994;5.7248,-.6259,-.0293;3.2877,-1.383,-2.5925;4.3737,-2.2391,-1.4988;2.6679,-2.1532,-1.1193;-3.7125,-.6106,-2.8479;-1.9788,-.293,-2.6591;-3.1508,1.0424,-2.5354;-3.4753,-2.0866,1.1849;-3.142,-1.6267,2.8641;-1.7956,-1.9516,1.7606; 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 1234.2856394931 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 5.629e-05 Time for diagonalization 0.176 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.150 sec Total time needed 0.327 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:-2.2604,.4502,.1648;-.8282,-.2432,-.1127;-3.1446,-.2875,-.9219;-2.8116,-.1342,1.5257;-2.2441,1.9249,.1538;3.1072,1.2913,.5723;3.7724,-.3841,-.788;.3969,.1656,.3735;1.425,-.0341,-.4561;2.8238,.3414,-.164;.4105,.6838,1.7676;5.1649,.0077,-.7199;3.4984,-1.5935,-1.5417;-2.9757,-.0113,-2.3212;-2.7995,-1.5353,1.8373;1.2068,-.4691,-1.4241;-.0193,1.686,1.8195;-.1771,.0353,2.4187;1.4182,.7363,2.163;5.6171,-.0854,-1.7073;5.2674,1.0393,-.3994;5.7248,-.6259,-.0293;3.2877,-1.383,-2.5925;4.3737,-2.2391,-1.4988;2.6679,-2.1532,-1.1193;-3.7125,-.6106,-2.8479;-1.9788,-.293,-2.6591;-3.1508,1.0424,-2.5354;-3.4753,-2.0866,1.1849;-3.142,-1.6267,2.8641;-1.7956,-1.9516,1.7606; 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:-2.2604,.4502,.1648;-.8282,-.2432,-.1127;-3.1446,-.2875,-.9219;-2.8116,-.1342,1.5257;-2.2441,1.9249,.1538;3.1072,1.2913,.5723;3.7724,-.3841,-.788;.3969,.1656,.3735;1.425,-.0341,-.4561;2.8238,.3414,-.164;.4105,.6838,1.7676;5.1649,.0077,-.7199;3.4984,-1.5935,-1.5417;-2.9757,-.0113,-2.3212;-2.7995,-1.5353,1.8373;1.2068,-.4691,-1.4241;-.0193,1.686,1.8195;-.1771,.0353,2.4187;1.4182,.7363,2.163;5.6171,-.0854,-1.7073;5.2674,1.0393,-.3994;5.7248,-.6259,-.0293;3.2877,-1.383,-2.5925;4.3737,-2.2391,-1.4988;2.6679,-2.1532,-1.1193;-3.7125,-.6106,-2.8479;-1.9788,-.293,-2.6591;-3.1508,1.0424,-2.5354;-3.4753,-2.0866,1.1849;-3.142,-1.6267,2.8641;-1.7956,-1.9516,1.7606; 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 1505.9862 GEPOL Surface-area 939.7194 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1086.93033460 1234.28563949 -2321.21597409 -3943.69855586 1622.48258176 -0.04905272 -2169.80064463 1082.87031002 2.00374932 62.999954430682 62.999954430682 125.999908861364 -86.056725812714 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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84.0807 84.1671 84.2879 84.5869 84.9716 85.1602 85.4586 85.7744 85.9985 86.0489 86.1981 86.4913 86.7553 86.9976 87.2973 87.4250 87.6086 87.9266 88.0018 88.3479 88.7391 89.0295 89.3703 89.7970 89.9284 90.0576 90.6456 90.7173 90.8335 91.2256 91.3553 91.4043 92.6598 92.8742 93.0014 93.1236 93.5384 93.5837 93.8745 93.9650 94.2233 94.3421 94.9416 95.7518 95.8584 96.0908 96.2665 96.7098 96.9829 97.0271 97.0444 97.2876 97.5001 97.6424 97.8562 98.1545 98.2523 98.3364 98.7598 98.9466 99.2252 99.3660 99.6845 100.5046 100.6277 100.6738 100.7959 101.0817 101.3522 101.4406 101.8360 101.8885 102.2953 102.4835 102.7435 103.0025 103.1323 103.4279 104.2136 104.5541 104.6498 105.9116 106.1198 106.4577 106.5221 106.6365 106.9942 107.2122 107.4338 107.5172 107.8682 108.0985 108.1384 108.6401 109.0113 109.1853 110.0288 110.2162 110.6502 110.9479 111.3406 111.6748 111.9741 112.2176 112.4519 112.5649 112.5717 112.8282 113.0308 113.2162 113.8221 114.2438 114.5537 114.7575 114.8760 115.1912 115.6892 116.0821 116.2390 116.5167 116.7863 117.0461 117.1764 117.3848 117.5378 117.7355 118.0279 118.1316 118.5231 118.5590 118.7703 118.8786 119.4321 120.0007 120.4057 120.7608 121.3814 121.9956 122.6732 122.7503 124.1570 124.5559 124.8899 125.1036 125.8865 126.0593 126.2583 126.3943 126.5038 127.0081 127.1367 127.6872 127.8684 128.7436 130.2313 130.8280 131.1951 131.8273 132.4000 132.5133 132.7133 132.7921 133.5207 134.3065 135.7568 135.8774 136.6476 136.9930 137.0454 137.0967 137.5047 137.7846 137.9451 138.0411 138.6051 138.8842 139.2964 139.7268 140.0365 140.7579 141.0131 141.1056 141.3270 141.5034 141.7964 141.9673 142.3199 142.4789 142.7822 143.1678 143.2325 143.5655 143.7658 143.9206 144.0673 144.5218 144.7173 145.1660 145.2769 145.5399 145.9351 146.0805 146.3352 146.4540 146.7815 146.8311 146.9740 147.4581 147.8357 147.8923 148.1186 148.3582 148.4772 149.3234 149.5587 149.7959 149.8256 150.0114 150.3527 150.6206 150.8329 151.2171 151.4936 151.6916 151.8944 152.3353 152.5281 152.6785 152.9167 153.2379 153.5036 153.9170 154.3687 154.9927 155.1370 155.2609 155.5513 155.8067 156.1834 156.4215 156.6332 157.2217 157.3007 158.1648 158.6808 159.0664 160.6205 161.0514 161.5642 163.2165 163.6849 164.1636 165.4189 165.4992 167.5399 168.0175 168.5946 169.7104 170.1510 170.3754 170.8968 175.0880 175.5703 176.3903 177.7535 177.9846 178.8734 179.9710 181.3411 182.0132 182.6403 182.9616 183.4029 185.5243 185.6037 186.3217 189.2835 189.4794 189.9768 190.6297 191.1601 191.6590 191.9908 193.6798 195.4852 197.1134 197.9287 198.5820 200.1147 200.4966 202.1665 204.2036 230.1324 233.0314 238.7788 470.0991 620.4706 638.8655 641.9425 642.1426 642.4152 647.0640 647.4501 648.5262 901.5936 1193.6465 1198.5926 1200.7010 1201.4872 1206.9226 -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 0.934049 -0.315724 -0.346179 -0.353428 -0.635056 -0.593856 -0.113530 0.218847 -0.287858 0.386545 -0.239087 -0.173985 -0.188376 -0.108289 -0.111390 0.148701 0.117133 0.121975 0.104051 0.114617 0.099886 0.114759 0.120554 0.111848 0.121277 0.129273 0.124192 0.118744 0.129425 0.131201 0.119682 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 14.0660 8.3157 8.3462 8.3534 8.6351 8.5939 7.1135 5.7812 6.2879 5.6135 6.2391 6.1740 6.1884 6.1083 6.1114 0.8513 0.8829 0.8780 0.8959 0.8854 0.9001 0.8852 0.8794 0.8882 0.8787 0.8707 0.8758 0.8813 0.8706 0.8688 0.8803 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 0.9340 -0.3157 -0.3462 -0.3534 -0.6351 -0.5939 -0.1135 0.2188 -0.2879 0.3865 -0.2391 -0.1740 -0.1884 -0.1083 -0.1114 0.1487 0.1171 0.1220 0.1041 0.1146 0.0999 0.1148 0.1206 0.1118 0.1213 0.1293 0.1242 0.1187 0.1294 0.1312 0.1197 5.5908 2.0843 2.1076 2.0905 1.9667 1.8944 3.1696 3.7774 3.8306 4.1468 3.9113 3.8867 3.8946 3.8323 3.8237 1.0076 1.0110 0.9978 1.0278 0.9894 1.0214 0.9869 0.9846 0.9925 0.9881 0.9888 0.9893 0.9929 0.9941 0.9882 0.9894 5.5908 2.0843 2.1076 2.0905 1.9667 1.8944 3.1696 3.7774 3.8306 4.1468 3.9113 3.8867 3.8946 3.8323 3.8237 1.0076 1.0110 0.9978 1.0278 0.9894 1.0214 0.9869 0.9846 0.9925 0.9881 0.9888 0.9893 0.9929 0.9941 0.9882 0.9894 -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 1.0694 1.2318 1.2276 1.9197 0.9548 0.8602 0.8486 1.7407 1.3420 0.9047 0.9157 1.7790 0.9652 1.0244 0.9709 0.9692 0.9723 0.9848 0.9803 0.9817 0.9786 0.9798 0.9814 0.9782 0.9759 0.9781 0.9771 0.9797 0.9756 0.9753 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 -0.012488105 -1086.942822706351 13.57211 -13.21553 0.35657 -9.78953 5.90114 -3.88838 -4.10381 2.61612 -1.48769 4.17850 10.62091