Orca 5.0.2 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 P O O O O O O C C C C C C C H H H H H H H H H H H H H 1 2 2 2 2 2 2 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 211.04506099999992 AuxInfo=1/0/N:9,14,11,12,10,8,13,7,5,6,3,4,2,1/E:(3,4)(11,12)/CRV:5.3,6.3,7.3,8.1,9.1,14.4/rA:27nP4OOOO1OO1C3CC3CCC3CHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s3;s4;s6s7s10;s6;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:-1.9053,.5125,.3455;-.4659,1.2213,.254;-2.3477,.1237,-1.1293;-1.5342,-.8975,.9592;-2.8347,1.3861,1.0862;3.3988,-1.0646,1.1409;3.2447,-.6208,-1.0418;.6684,.6909,-.3362;.7897,1.0175,-1.7777;1.5021,.0335,.4755;-2.9114,1.1068,-2.0106;-2.5437,-1.8927,1.1946;2.7795,-.5629,.0756;4.6603,-1.6981,.9341;1.789,.8433,-2.1576;.5291,2.0639,-1.9395;.0931,.4149,-2.3647;1.2328,-.0648,1.5194;-2.1948,1.8978,-2.2256;-3.8167,1.5397,-1.5886;-3.1578,.5904,-2.9328;-2.8801,-2.329,.2553;-3.3951,-1.4746,1.7308;-2.0835,-2.664,1.8051;5.3998,-.9988,.5448;4.575,-2.5495,.2593;4.9805,-2.0483,1.911; 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 831 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 118 Dim 627 ENuc 1121.8083838865 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 4.901e-05 Time for diagonalization 0.140 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.069 sec Total time needed 0.211 sec 15 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 211.04506099999992 AuxInfo=1/0/N:9,14,11,12,10,8,13,7,5,6,3,4,2,1/E:(3,4)(11,12)/CRV:5.3,6.3,7.3,8.1,9.1,14.4/rA:27nP4OOOO1OO1C3CC3CCC3CHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s3;s4;s6s7s10;s6;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:-1.9053,.5125,.3455;-.4659,1.2213,.254;-2.3477,.1237,-1.1293;-1.5342,-.8975,.9592;-2.8347,1.3861,1.0862;3.3988,-1.0646,1.1409;3.2447,-.6208,-1.0418;.6684,.6909,-.3362;.7897,1.0175,-1.7777;1.5021,.0335,.4755;-2.9114,1.1068,-2.0106;-2.5437,-1.8927,1.1946;2.7795,-.5629,.0756;4.6603,-1.6981,.9341;1.789,.8433,-2.1576;.5291,2.0639,-1.9395;.0931,.4149,-2.3647;1.2328,-.0648,1.5194;-2.1948,1.8978,-2.2256;-3.8167,1.5397,-1.5886;-3.1578,.5904,-2.9328;-2.8801,-2.329,.2553;-3.3951,-1.4746,1.7308;-2.0835,-2.664,1.8051;5.3998,-.9988,.5448;4.575,-2.5495,.2593;4.9805,-2.0483,1.911; 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" 211.04506099999992 AuxInfo=1/0/N:9,14,11,12,10,8,13,7,5,6,3,4,2,1/E:(3,4)(11,12)/CRV:5.3,6.3,7.3,8.1,9.1,14.4/rA:27nP4OOOO1OO1C3CC3CCC3CHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s3;s4;s6s7s10;s6;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:-1.9053,.5125,.3455;-.4659,1.2213,.254;-2.3477,.1237,-1.1293;-1.5342,-.8975,.9592;-2.8347,1.3861,1.0862;3.3988,-1.0646,1.1409;3.2447,-.6208,-1.0418;.6684,.6909,-.3362;.7897,1.0175,-1.7777;1.5021,.0335,.4755;-2.9114,1.1068,-2.0106;-2.5437,-1.8927,1.1946;2.7795,-.5629,.0756;4.6603,-1.6981,.9341;1.789,.8433,-2.1576;.5291,2.0639,-1.9395;.0931,.4149,-2.3647;1.2328,-.0648,1.5194;-2.1948,1.8978,-2.2256;-3.8167,1.5397,-1.5886;-3.1578,.5904,-2.9328;-2.8801,-2.329,.2553;-3.3951,-1.4746,1.7308;-2.0835,-2.664,1.8051;5.3998,-.9988,.5448;4.575,-2.5495,.2593;4.9805,-2.0483,1.911; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM P O C H 2.1200 1.5200 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 1717 GEPOL Volume 1362.3833 GEPOL Surface-area 871.1379 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1067.48604824 1121.80838389 -2189.29443212 -3695.28584218 1505.99141006 -0.03765859 -2131.11953264 1063.63348440 2.00362208 58.999997076905 58.999997076905 117.999994153811 -82.900339896160 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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87.9193 88.1146 88.2406 88.5842 88.7947 89.2055 89.5276 89.7943 90.1924 90.6135 91.2538 91.6528 91.9025 92.5483 92.6600 92.9549 93.1183 93.2986 93.5970 94.2310 94.4205 94.8801 95.4193 95.5891 95.7993 96.1043 96.3911 96.6252 96.9269 97.0552 97.1919 97.4939 97.5498 97.6833 97.8792 98.0122 98.3185 98.8412 99.2697 99.6922 100.3825 100.6672 101.0021 101.1441 101.2420 101.5918 101.7643 101.9081 102.0500 102.4302 102.9670 103.0234 103.6980 104.1089 105.2324 105.7055 106.0409 106.4980 106.6405 106.7109 106.8901 107.0042 107.6892 107.8177 107.9424 108.3784 108.6553 109.4676 109.6240 110.3268 111.4820 111.6511 111.9702 112.1869 112.2726 112.4273 112.7016 112.7880 112.9811 113.2443 113.5381 114.1022 114.2247 114.2988 114.7040 115.1909 115.5345 116.3034 116.5511 116.6883 116.8741 117.2121 117.6011 117.7223 118.1327 118.4749 118.7761 118.9000 119.5553 120.3184 120.7955 121.1609 122.6485 123.5257 124.3356 124.8485 125.1324 125.3688 125.7400 125.9519 126.1612 126.5674 126.6434 126.9749 127.1536 128.1685 129.3570 130.2210 131.6562 132.0064 132.4194 132.9146 133.5821 134.4346 135.1345 136.4309 136.6619 136.7380 137.1205 137.1935 137.5141 137.8418 137.9964 138.2147 138.8585 139.3026 139.5306 140.1531 141.0420 141.2175 141.2646 141.4016 141.5023 141.9195 141.9440 142.9875 143.2709 143.6663 143.6833 144.0676 144.2746 144.4190 144.5327 144.9577 145.1607 145.4862 145.9681 146.1930 146.3208 146.4600 146.5616 147.0584 147.2996 147.8652 148.2615 148.2985 148.7828 148.9258 149.2106 149.5907 149.7102 150.8849 151.1646 151.5047 151.9191 152.4471 152.8048 152.8604 153.1190 153.4821 153.8048 154.0790 154.7720 154.8659 155.0520 155.3339 155.4853 155.9560 156.1101 157.2675 157.4346 157.9534 159.9209 160.8684 162.3563 162.6612 164.1356 164.5822 164.6936 167.8603 168.0195 168.3206 168.9765 169.8063 171.4722 171.9715 172.1531 172.8026 175.3090 175.9343 176.2140 177.5210 178.3391 178.5093 179.3968 181.1947 181.6834 181.9745 182.2972 184.0462 185.3808 185.5205 186.0030 186.3494 186.6508 187.4515 190.0209 190.4485 190.8152 191.4724 191.5897 192.0313 193.2878 194.2277 195.2264 196.0467 197.2740 198.1720 199.9821 200.1538 202.1132 204.3212 204.5469 206.1548 231.3487 232.3137 238.7204 468.8710 621.1803 636.5547 640.8590 642.1544 642.7395 645.0255 647.6559 1192.8314 1197.6345 1200.5102 1201.1807 1204.6519 1207.1689 -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 P O O O O O O C C C C C C C H H H H H H H H H H H H H 0.942912 -0.346454 -0.346966 -0.334734 -0.640711 -0.286639 -0.500417 0.274907 -0.265661 -0.268369 -0.116001 -0.108911 0.516431 -0.126357 0.115879 0.117255 0.118480 0.133408 0.127248 0.126441 0.132080 0.124686 0.119618 0.127665 0.117638 0.117342 0.129232 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 P O O O O O O C C C C C C C H H H H H H H H H H H H H 14.0571 8.3465 8.3470 8.3347 8.6407 8.2866 8.5004 5.7251 6.2657 6.2684 6.1160 6.1089 5.4836 6.1264 0.8841 0.8827 0.8815 0.8666 0.8728 0.8736 0.8679 0.8753 0.8804 0.8723 0.8824 0.8827 0.8708 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 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 0.9429 -0.3465 -0.3470 -0.3347 -0.6407 -0.2866 -0.5004 0.2749 -0.2657 -0.2684 -0.1160 -0.1089 0.5164 -0.1264 0.1159 0.1173 0.1185 0.1334 0.1272 0.1264 0.1321 0.1247 0.1196 0.1277 0.1176 0.1173 0.1292 5.5945 2.1253 2.0633 2.1047 1.9722 2.1169 1.9994 3.6806 3.9509 3.9316 3.8214 3.8341 4.0838 3.8620 1.0300 0.9999 0.9973 1.0256 0.9817 1.0007 0.9885 0.9910 0.9923 0.9886 0.9926 0.9935 0.9941 5.5945 2.1253 2.0633 2.1047 1.9722 2.1169 1.9994 3.6806 3.9509 3.9316 3.8214 3.8341 4.0838 3.8620 1.0300 0.9999 0.9973 1.0256 0.9817 1.0007 0.9885 0.9910 0.9923 0.9886 0.9926 0.9935 0.9941 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 1.1380 1.1768 1.2169 1.9389 0.8714 0.8499 0.8626 1.1875 0.8699 1.8259 0.9593 1.7652 0.9860 0.9824 0.9638 1.0562 0.9864 0.9738 0.9812 0.9753 0.9802 0.9737 0.9762 0.9795 0.9797 0.9792 0 1 0 2 0 3 0 4 1 7 2 10 3 11 5 12 5 13 6 12 7 8 7 9 8 14 8 15 8 16 9 12 9 17 10 18 10 19 10 20 11 21 11 22 11 23 13 24 13 25 13 26 -0.010533058 -1067.496581293047 3.06370 -3.11760 -0.05390 -4.82509 3.58244 -1.24265 -5.58109 4.68692 -0.89417 1.53187 3.89370