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:.9413,-.3289,.3111;.4785,.8455,-.6942;.9277,-1.516,-.7399;2.459,-.0178,.6551;.1533,-.4691,1.55;-1.9242,-.4317,-.6443;-3.3746,.4665,.7962;-.2957,1.9123,-.3028;.4468,3.1968,-.3115;-1.5813,1.786,.0378;1.1549,-2.8614,-.2825;3.4814,.0214,-.3521;-2.3775,.555,.1128;-2.5483,-1.7097,-.5193;-.2039,4.0319,-.0652;.8897,3.3764,-1.2928;1.2654,3.1653,.4112;-2.0928,2.684,.3569;.4378,-3.1388,.4894;2.1689,-2.9802,.1006;1.0202,-3.5083,-1.1446;4.3357,.5269,.0907;3.1642,.5776,-1.2347;3.7728,-.9882,-.6412;-2.4809,-2.0858,.5015;-2.0024,-2.3737,-1.1834;-3.5929,-1.6772,-.8273; 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 1190.1301713374 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 7.701e-05 Time for diagonalization 0.136 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.068 sec Total time needed 0.206 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:.9413,-.3289,.3111;.4785,.8455,-.6942;.9277,-1.516,-.7399;2.459,-.0178,.6551;.1533,-.4691,1.55;-1.9242,-.4317,-.6443;-3.3746,.4665,.7962;-.2957,1.9123,-.3028;.4468,3.1968,-.3115;-1.5813,1.786,.0378;1.1549,-2.8614,-.2825;3.4814,.0214,-.3521;-2.3775,.555,.1128;-2.5483,-1.7097,-.5193;-.2039,4.0319,-.0652;.8897,3.3764,-1.2928;1.2654,3.1653,.4112;-2.0928,2.684,.3569;.4378,-3.1388,.4894;2.1689,-2.9802,.1006;1.0202,-3.5083,-1.1446;4.3357,.5269,.0907;3.1642,.5776,-1.2347;3.7728,-.9882,-.6412;-2.4809,-2.0858,.5015;-2.0024,-2.3737,-1.1834;-3.5929,-1.6772,-.8273; 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:.9413,-.3289,.3111;.4785,.8455,-.6942;.9277,-1.516,-.7399;2.459,-.0178,.6551;.1533,-.4691,1.55;-1.9242,-.4317,-.6443;-3.3746,.4665,.7962;-.2957,1.9123,-.3028;.4468,3.1968,-.3115;-1.5813,1.786,.0378;1.1549,-2.8614,-.2825;3.4814,.0214,-.3521;-2.3775,.555,.1128;-2.5483,-1.7097,-.5193;-.2039,4.0319,-.0652;.8897,3.3764,-1.2928;1.2654,3.1653,.4112;-2.0928,2.684,.3569;.4378,-3.1388,.4894;2.1689,-2.9802,.1006;1.0202,-3.5083,-1.1446;4.3357,.5269,.0907;3.1642,.5776,-1.2347;3.7728,-.9882,-.6412;-2.4809,-2.0858,.5015;-2.0024,-2.3737,-1.1834;-3.5929,-1.6772,-.8273; 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 1708 GEPOL Volume 1341.9216 GEPOL Surface-area 848.9866 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1067.48472029 1190.13017134 -2257.61489163 -3832.58292724 1574.96803561 -0.04587067 -2131.12688850 1063.64216821 2.00361264 58.999981645159 58.999981645159 117.999963290319 -82.902940845987 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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44.7572 44.8772 45.2031 45.5180 45.7871 45.8005 46.2284 46.7855 46.9696 47.2687 47.6994 48.4140 48.5856 48.8555 49.3225 49.7442 50.1124 50.4527 50.8532 51.8220 52.4151 52.9716 53.1414 53.4327 53.9078 54.2558 54.3837 55.0376 55.2793 55.5361 56.5296 57.0922 57.3393 57.4645 57.6067 58.3157 58.7819 59.3660 59.8309 60.2641 60.4954 61.1050 61.4395 61.6402 61.8212 62.2007 62.4230 62.9279 63.3551 63.7161 63.7929 64.4808 64.7268 65.2293 65.8125 65.9833 66.5717 66.8086 67.2932 68.3821 68.5241 68.7758 69.9542 70.2879 70.8410 71.1025 71.6392 72.0447 72.1604 72.4633 72.9011 72.9760 73.3589 73.8894 74.2334 74.8469 75.0626 75.9148 76.3196 76.6533 77.2062 77.3847 77.6558 77.7069 78.0548 78.3376 78.5337 78.7706 78.8925 79.0616 79.3469 79.5493 79.6331 80.0240 80.3894 80.5699 81.3105 81.4480 81.8424 81.9776 82.1503 82.2192 82.5768 82.6732 82.8100 83.0406 83.4367 83.5405 83.6348 84.0948 84.3197 84.3869 84.6276 85.0098 85.1222 85.2116 85.6353 86.0252 86.0877 86.4437 86.7405 87.0387 87.1481 87.4940 87.8247 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128.3737 128.9670 130.2421 130.7180 132.0106 132.1463 132.3575 132.8571 134.5738 134.8148 135.8728 136.4575 136.8440 136.9692 137.3240 137.4128 138.1159 138.3509 138.6047 139.0040 139.4151 139.7205 140.6632 140.8626 141.1701 141.4413 141.6087 141.7857 141.9605 142.6064 142.6493 142.8894 143.5644 143.6489 143.8309 144.2493 144.6232 144.6610 144.9494 145.0126 145.2647 145.7031 145.8582 146.4425 146.6069 147.0644 147.3118 147.6326 147.9186 148.0640 148.4664 148.5804 148.7917 149.3612 149.5530 150.1369 150.3519 151.0975 151.3144 151.6742 151.7408 152.3754 152.6068 152.8131 153.2774 153.6913 154.2517 154.3064 154.6953 155.1536 155.2109 155.5414 155.8001 156.2491 156.5499 157.2694 157.7058 160.7905 161.3297 162.1904 163.0597 164.3090 164.5309 164.6176 167.3964 167.7963 168.3965 169.3028 170.3564 170.9501 171.6473 172.4857 173.7896 175.5281 176.0382 176.1067 177.5761 178.4807 178.9120 179.8685 180.8993 181.2525 181.4194 182.5996 183.9333 185.3931 185.5287 186.2785 187.0775 187.5330 188.2722 189.6030 190.8287 191.1444 191.5839 192.0476 192.4103 192.6978 194.5192 194.7263 196.1636 197.3831 198.3023 200.1801 201.7817 202.0597 202.6718 204.9755 206.2302 230.0698 232.8429 238.6665 469.6605 620.7756 635.6727 641.8925 642.5058 642.5645 646.0572 646.3121 1196.0802 1197.4736 1200.7642 1202.5271 1206.0310 1206.9169 -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 0.957995 -0.351434 -0.344065 -0.360159 -0.630370 -0.282264 -0.496881 0.251351 -0.206614 -0.265406 -0.125503 -0.111192 0.491910 -0.142104 0.105628 0.111011 0.109529 0.136542 0.124702 0.134864 0.135045 0.129059 0.123767 0.120762 0.123549 0.128393 0.131886 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 14.0420 8.3514 8.3441 8.3602 8.6304 8.2823 8.4969 5.7486 6.2066 6.2654 6.1255 6.1112 5.5081 6.1421 0.8944 0.8890 0.8905 0.8635 0.8753 0.8651 0.8650 0.8709 0.8762 0.8792 0.8765 0.8716 0.8681 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 0.9580 -0.3514 -0.3441 -0.3602 -0.6304 -0.2823 -0.4969 0.2514 -0.2066 -0.2654 -0.1255 -0.1112 0.4919 -0.1421 0.1056 0.1110 0.1095 0.1365 0.1247 0.1349 0.1350 0.1291 0.1238 0.1208 0.1235 0.1284 0.1319 5.5622 2.1112 2.0674 2.0994 1.9670 2.0891 1.9935 3.7988 3.9520 3.9231 3.8226 3.8434 4.1196 3.8461 1.0081 1.0006 1.0010 1.0166 0.9937 0.9884 0.9873 0.9905 0.9900 0.9876 0.9955 0.9933 0.9965 5.5622 2.1112 2.0674 2.0994 1.9670 2.0891 1.9935 3.7988 3.9520 3.9231 3.8226 3.8434 4.1196 3.8461 1.0081 1.0006 1.0010 1.0166 0.9937 0.9884 0.9873 0.9905 0.9900 0.9876 0.9955 0.9933 0.9965 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 1.0877 1.1877 1.2254 1.8997 0.9232 0.8460 0.8540 1.1952 0.8526 1.8356 0.9766 1.7862 0.9931 0.9739 0.9633 1.0653 0.9739 0.9776 0.9782 0.9741 0.9769 0.9737 0.9816 0.9787 0.9779 0.9800 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 -0.012413205 -1067.497133497898 5.67536 -2.89181 2.78355 -2.18247 1.74209 -0.44038 -4.45411 2.31337 -2.14073 3.53905 8.99554