Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S 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 1 2 3 3 3 3 3 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 253.1280609999999 AuxInfo=1/0/N:15,16,13,14,10,11,12,9,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,15.4,16.1/rA:26nS1P4OOOO1O1NC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s9;s9;s8;s10s12;s11s12;s4;s5;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:-1.9801,-.2157,1.8841;-2.1995,-.0355,-.0096;-1.0079,.7401,-.7903;-2.278,-1.3708,-.8717;-3.4642,.7736,-.5312;4.9277,-1.1026,-.4642;4.9657,.5079,.9331;4.3913,-.2024,.1403;.3176,.4826,-.5388;.9627,-.5232,-1.243;.9912,1.264,.3879;2.9794,.0349,-.0948;2.3079,-.7493,-1.0216;2.3369,1.0428,.6104;-3.1227,-2.4594,-.4713;-3.8517,2.0225,.0573;.4263,-1.1174,-1.9699;.4724,2.0469,.9234;2.8128,-1.5286,-1.573;2.8636,1.651,1.3309;-4.1726,-2.2018,-.6077;-2.9453,-2.7331,.5686;-2.8714,-3.3,-1.1117;-4.8321,2.2647,-.3438;-3.1475,2.8098,-.211;-3.9161,1.9438,1.1423; 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 898 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 136 Dim 658 ENuc 1396.9938107867 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 8.097e-06 Time for diagonalization 0.149 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.085 sec Total time needed 0.236 sec 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 253.1280609999999 AuxInfo=1/0/N:15,16,13,14,10,11,12,9,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,15.4,16.1/rA:26nS1P4OOOO1O1NC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s9;s9;s8;s10s12;s11s12;s4;s5;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:-1.9801,-.2157,1.8841;-2.1995,-.0355,-.0096;-1.0079,.7401,-.7903;-2.278,-1.3708,-.8717;-3.4642,.7736,-.5312;4.9277,-1.1026,-.4642;4.9657,.5079,.9331;4.3913,-.2024,.1403;.3176,.4826,-.5388;.9627,-.5232,-1.243;.9912,1.264,.3879;2.9794,.0349,-.0948;2.3079,-.7493,-1.0216;2.3369,1.0428,.6104;-3.1227,-2.4594,-.4713;-3.8517,2.0225,.0573;.4263,-1.1174,-1.9699;.4724,2.0469,.9234;2.8128,-1.5286,-1.573;2.8636,1.651,1.3309;-4.1726,-2.2018,-.6077;-2.9453,-2.7331,.5686;-2.8714,-3.3,-1.1117;-4.8321,2.2647,-.3438;-3.1475,2.8098,-.211;-3.9161,1.9438,1.1423; 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" 253.1280609999999 AuxInfo=1/0/N:15,16,13,14,10,11,12,9,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,15.4,16.1/rA:26nS1P4OOOO1O1NC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s9;s9;s8;s10s12;s11s12;s4;s5;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:-1.9801,-.2157,1.8841;-2.1995,-.0355,-.0096;-1.0079,.7401,-.7903;-2.278,-1.3708,-.8717;-3.4642,.7736,-.5312;4.9277,-1.1026,-.4642;4.9657,.5079,.9331;4.3913,-.2024,.1403;.3176,.4826,-.5388;.9627,-.5232,-1.243;.9912,1.264,.3879;2.9794,.0349,-.0948;2.3079,-.7493,-1.0216;2.3369,1.0428,.6104;-3.1227,-2.4594,-.4713;-3.8517,2.0225,.0573;.4263,-1.1174,-1.9699;.4724,2.0469,.9234;2.8128,-1.5286,-1.573;2.8636,1.651,1.3309;-4.1726,-2.2018,-.6077;-2.9453,-2.7331,.5686;-2.8714,-3.3,-1.1117;-4.8321,2.2647,-.3438;-3.1475,2.8098,-.211;-3.9161,1.9438,1.1423; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 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 1584 GEPOL Volume 1664.9265 GEPOL Surface-area 949.4651 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1481.39370110 1396.99381079 -2878.38751189 -4812.58681235 1934.19930046 -0.02602270 -2958.40809951 1477.01439841 2.00296497 68.000054839229 68.000054839229 136.000109678457 -103.838208070550 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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102.7011 103.1101 103.8561 104.2972 104.4404 104.5560 104.6995 105.4817 106.0347 106.2108 106.2778 106.3594 106.3829 106.7614 107.1527 107.3568 107.7701 108.2481 108.5953 108.7220 109.5084 109.6481 110.5101 110.8244 111.5249 111.8618 112.1463 112.4917 112.5605 112.6616 113.3399 113.6517 113.9612 114.0745 114.1517 115.4279 116.1650 116.2443 116.3176 116.5562 116.7452 117.0157 117.5284 117.9308 118.1022 118.2079 118.4749 118.4881 118.6674 118.9444 119.3382 119.7476 120.7222 121.0208 123.7855 124.2722 124.8431 124.9367 125.4285 125.6085 126.0755 126.2103 126.5620 127.0430 127.1005 127.9287 128.1325 128.5539 129.1983 130.5223 130.6465 131.0521 131.2233 131.8912 132.5697 132.7726 132.8346 133.3372 133.6729 134.8223 135.5229 136.4288 136.5694 136.5756 137.2329 137.4653 138.0924 138.3902 138.7926 139.0264 139.2766 139.5450 139.7278 140.4123 141.2019 141.4847 141.6877 141.8211 142.0120 142.2115 142.8194 143.4684 143.7967 143.8464 145.0987 145.4945 145.9644 146.1798 146.5112 146.8975 147.0940 147.1601 147.4731 147.6293 147.7683 147.9413 148.1091 148.7103 149.4874 149.9121 150.1425 151.1502 151.4359 152.4415 152.9552 153.0890 153.1928 153.5364 153.9505 154.3568 154.8308 155.1224 155.7570 156.2606 156.9809 157.3077 159.8853 159.9748 160.7011 161.3615 162.4951 162.6034 162.9248 163.2986 166.0266 166.7024 167.1657 169.1724 170.7794 171.5304 171.9951 172.1829 172.5085 173.4231 175.6546 175.7249 177.1016 177.7182 177.9857 179.1660 179.5581 181.2531 182.4588 183.0880 184.0977 184.8585 185.2144 186.4869 186.8801 187.2025 188.6266 188.9849 189.1418 189.5846 189.8707 190.6975 190.7711 190.8658 191.8080 194.6843 195.4481 196.9900 198.0118 198.3957 198.8782 201.0305 201.6355 202.4948 205.8591 206.5718 208.2105 215.7716 229.3256 231.4105 246.7515 247.1423 258.5014 441.9338 520.4890 619.4542 630.5110 632.8855 634.6356 636.7782 642.1493 642.2239 655.9863 890.4868 1199.6889 1201.5449 1202.4050 1203.8492 1207.5240 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 S 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 -0.443661 0.766406 -0.349824 -0.339250 -0.338815 -0.396032 -0.395896 0.546435 0.233946 -0.125717 -0.141178 0.054421 -0.124208 -0.113897 -0.110521 -0.107144 0.162418 0.157898 0.165214 0.165803 0.128364 0.108227 0.129268 0.131420 0.129079 0.107244 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 S 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 16.4437 14.2336 8.3498 8.3393 8.3388 8.3960 8.3959 6.4536 5.7661 6.1257 6.1412 5.9456 6.1242 6.1139 6.1105 6.1071 0.8376 0.8421 0.8348 0.8342 0.8716 0.8918 0.8707 0.8686 0.8709 0.8928 16.0000 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 -0.4437 0.7664 -0.3498 -0.3393 -0.3388 -0.3960 -0.3959 0.5464 0.2339 -0.1257 -0.1412 0.0544 -0.1242 -0.1139 -0.1105 -0.1071 0.1624 0.1579 0.1652 0.1658 0.1284 0.1082 0.1293 0.1314 0.1291 0.1072 1.9972 5.4985 2.1041 2.1188 2.1079 1.8593 1.8593 4.1354 3.7871 4.0293 4.0049 3.7486 4.0516 4.0359 3.8383 3.8299 1.0028 1.0007 1.0116 1.0107 0.9871 1.0015 0.9890 0.9893 0.9868 1.0025 1.9972 5.4985 2.1041 2.1188 2.1079 1.8593 1.8593 4.1354 3.7871 4.0293 4.0049 3.7486 4.0516 4.0359 3.8383 3.8299 1.0028 1.0007 1.0116 1.0107 0.9871 1.0015 0.9890 0.9893 0.9868 1.0025 -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 1.8337 1.1000 1.2146 1.2207 0.8247 0.8659 0.8638 0.1854 1.5674 1.5674 0.9917 1.4077 1.3870 1.4881 0.9642 1.4775 0.9803 1.3692 1.3667 0.9367 0.9353 0.9775 0.9738 0.9762 0.9761 0.9781 0.9737 0 1 1 2 1 3 1 4 2 8 3 14 4 15 5 6 5 7 6 7 7 11 8 9 8 10 9 12 9 16 10 13 10 17 11 12 11 13 12 18 13 19 14 20 14 21 14 22 15 23 15 24 15 25 -0.010845489 -1481.404546587773 -12.26527 9.39538 -2.86989 0.03302 0.36951 0.40253 -1.96474 1.00203 -0.96271 3.05370 7.76190