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:-2.1055,.1997,-.3346;-.6407,.2099,.327;-2.6614,-1.2017,.1739;-2.8493,1.3295,.4858;-2.1768,.4448,-1.7878;3.1368,-.6211,-1.5172;3.9974,.3323,.3445;.5109,-.3411,-.2079;1.6249,.3528,.0333;2.9699,-.0335,-.4447;.356,-1.6521,-.8918;5.3676,.2123,-.1086;3.8219,.9315,1.6549;-3.92,-1.6889,-.3209;-2.8759,1.3621,1.9212;1.5307,1.2748,.5945;1.3167,-2.116,-1.0826;-.2349,-2.3322,-.2783;-.1536,-1.5391,-1.8511;5.4098,-.1358,-1.135;5.864,1.1826,-.0546;5.9236,-.4882,.5161;3.671,2.0116,1.5984;2.9885,.4845,2.1918;4.7192,.7495,2.2431;-4.1381,-2.5993,.2301;-3.8557,-1.9184,-1.3836;-4.7213,-.9704,-.1484;-3.1855,.4046,2.3391;-3.6009,2.121,2.2016;-1.8995,1.637,2.3177; 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 1228.9275137277 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 5.848e-05 Time for diagonalization 0.178 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.149 sec Total time needed 0.329 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:-2.1055,.1997,-.3346;-.6407,.2099,.327;-2.6614,-1.2017,.1739;-2.8493,1.3295,.4858;-2.1768,.4448,-1.7878;3.1368,-.6211,-1.5172;3.9974,.3323,.3445;.5109,-.3411,-.2079;1.6249,.3528,.0333;2.9699,-.0335,-.4447;.356,-1.6521,-.8918;5.3676,.2123,-.1086;3.8219,.9315,1.6549;-3.92,-1.6889,-.3209;-2.8759,1.3621,1.9212;1.5307,1.2748,.5945;1.3167,-2.1161,-1.0826;-.2349,-2.3322,-.2783;-.1536,-1.5391,-1.8511;5.4098,-.1358,-1.135;5.864,1.1826,-.0546;5.9236,-.4882,.5161;3.671,2.0116,1.5984;2.9885,.4845,2.1918;4.7192,.7495,2.2431;-4.1381,-2.5993,.2301;-3.8557,-1.9184,-1.3836;-4.7213,-.9704,-.1484;-3.1855,.4046,2.3391;-3.6009,2.121,2.2016;-1.8995,1.637,2.3177; 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:-2.1055,.1997,-.3346;-.6407,.2099,.327;-2.6614,-1.2017,.1739;-2.8493,1.3295,.4858;-2.1768,.4448,-1.7878;3.1368,-.6211,-1.5172;3.9974,.3323,.3445;.5109,-.3411,-.2079;1.6249,.3528,.0333;2.9699,-.0335,-.4447;.356,-1.6521,-.8918;5.3676,.2123,-.1086;3.8219,.9315,1.6549;-3.92,-1.6889,-.3209;-2.8759,1.3621,1.9212;1.5307,1.2748,.5945;1.3167,-2.116,-1.0826;-.2349,-2.3322,-.2783;-.1536,-1.5391,-1.8511;5.4098,-.1358,-1.135;5.864,1.1826,-.0546;5.9236,-.4882,.5161;3.671,2.0116,1.5984;2.9885,.4845,2.1918;4.7192,.7495,2.2431;-4.1381,-2.5993,.2301;-3.8557,-1.9184,-1.3836;-4.7213,-.9704,-.1484;-3.1855,.4046,2.3391;-3.6009,2.121,2.2016;-1.8995,1.637,2.3177; 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 1915 GEPOL Volume 1513.4333 GEPOL Surface-area 945.2825 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1086.92935304 1228.92751373 -2315.85686676 -3933.25274055 1617.39587378 -0.04840304 -2169.79817937 1082.86882633 2.00374979 62.999998582941 62.999998582941 125.999997165882 -86.055793164041 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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116.0315 116.2039 116.7207 116.8846 116.9194 117.4690 117.6281 117.9633 118.1806 118.3702 118.6184 118.7422 118.9344 119.1219 119.4388 119.7376 120.2007 120.6666 121.2986 121.7465 122.5549 122.7992 124.3869 124.5313 124.8673 125.1223 125.1839 125.9318 126.1584 126.2402 126.5445 126.8815 127.1007 127.5126 128.1026 128.6033 130.0931 130.8667 131.2238 131.7815 132.3677 132.6477 132.7212 132.8472 133.4553 134.3750 135.6160 135.9883 136.4514 136.8990 137.1050 137.1658 137.4465 138.0180 138.0981 138.1438 138.5563 138.9863 139.3038 139.6335 139.8102 140.6238 140.9075 141.0654 141.2623 141.2784 141.4184 141.9217 142.1835 142.4628 142.6199 143.2398 143.4805 143.6711 143.7884 144.0246 144.2745 144.3815 144.6689 145.1219 145.2394 145.5498 145.5893 146.1975 146.3122 146.4280 146.5946 146.7838 146.8078 147.1992 147.6161 147.7965 147.8722 148.3834 148.6500 148.9707 149.3424 149.4813 149.7002 150.0622 150.2937 150.5614 150.6822 151.0155 151.2869 151.7196 152.0440 152.5535 152.5968 152.7474 153.0804 153.2220 153.4518 153.8153 154.4676 154.7076 155.2699 155.5621 155.6392 155.8894 155.9466 156.4555 156.5904 156.9984 157.2601 157.8277 158.6981 159.2338 160.2246 161.4852 162.0342 163.0522 163.6584 164.1459 164.4333 165.5899 167.2747 167.8172 168.7770 169.4273 170.1389 170.7310 171.6294 174.9730 175.5914 176.0819 177.3430 178.1314 178.7985 179.3074 181.2760 182.2134 182.6317 182.8063 183.8025 185.2660 185.4523 186.2421 189.2008 189.5272 189.9964 190.6940 191.0213 191.7917 192.2698 192.5898 195.4138 196.7142 197.6834 198.8817 200.0588 201.1974 201.6808 203.8017 230.2499 232.8078 238.7278 470.0126 620.4461 638.9914 641.6834 642.0197 642.3265 647.2220 647.6108 649.0773 901.5736 1194.4077 1198.4898 1200.4320 1202.1083 1206.2518 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 0.935346 -0.314459 -0.344412 -0.356816 -0.637785 -0.590945 -0.113741 0.218683 -0.277826 0.381705 -0.249434 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2.1284 2.0573 2.1121 1.9641 1.8979 3.1709 3.7547 3.8351 4.1486 3.9150 3.8788 3.8902 3.8241 3.8306 1.0092 1.0282 1.0061 1.0097 1.0273 0.9882 0.9891 0.9849 0.9874 0.9947 0.9905 0.9959 0.9876 0.9913 0.9895 0.9910 5.5904 2.1284 2.0573 2.1121 1.9641 1.8979 3.1709 3.7547 3.8351 4.1486 3.9150 3.8788 3.8902 3.8241 3.8306 1.0092 1.0282 1.0061 1.0097 1.0273 0.9882 0.9891 0.9849 0.9874 0.9947 0.9905 0.9959 0.9876 0.9913 0.9895 0.9910 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 1.1147 1.1677 1.2480 1.9124 0.9489 0.8529 0.8529 1.7495 1.3396 0.9051 0.9169 1.7844 0.9561 1.0190 0.9718 0.9842 0.9782 0.9671 0.9823 0.9792 0.9794 0.9790 0.9772 0.9818 0.9759 0.9794 0.9734 0.9748 0.9763 0.9790 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 -0.012246064 -1086.941599100371 10.15964 -10.48451 -0.32487 -2.32239 2.22344 -0.09895 8.92707 -5.06535 3.86172 3.87662 9.85359