Orca 5.0.2 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 31 32 33 S O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 1 2 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 182.17809999999997 AuxInfo=1/0/N:9,10,13,6,7,12,4,5,11,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:10.3,12.1/rA:34nSO1NCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:-1.2854,-.6841,-.3207;-.7837,1.6312,.8289;1.0439,.5074,.1028;1.6464,-.6476,-.5441;1.9534,1.5471,.5709;1.9945,-1.7713,.4211;2.2222,2.6189,-.476;-.276,.6593,.2868;2.6365,-2.9431,-.3026;3.2097,3.6582,.0299;-2.9453,-.0535,.0687;-3.9883,-1.0462,-.424;-3.9545,-2.3897,.2876;2.5495,-.3012,-1.0507;.9938,-1.0141,-1.3395;2.8886,1.0579,.8504;1.5587,1.9961,1.4823;2.6729,-1.3892,1.1886;1.0904,-2.1018,.9381;2.6113,2.1484,-1.383;1.2814,3.1015,-.7513;1.9653,-3.3609,-1.0549;3.5553,-2.6433,-.8096;2.8903,-3.7436,.3922;4.1646,3.203,.2979;3.4082,4.4154,-.7285;2.829,4.1709,.9146;-3.0793,.9103,-.4201;-3.0343,.0889,1.1458;-4.9635,-.5792,-.2681;-3.8883,-1.1855,-1.5031;-3.0309,-2.9371,.0949;-4.0432,-2.2638,1.3681;-4.7799,-3.0216,-.0403; 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 870 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 708 ENuc 959.4386633900 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 6.784e-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 0.095 sec Total time needed 0.275 sec 16 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 182.17809999999997 AuxInfo=1/0/N:9,10,13,6,7,12,4,5,11,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:10.3,12.1/rA:34nSO1NCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:-1.2854,-.6841,-.3207;-.7837,1.6312,.8289;1.0439,.5074,.1028;1.6464,-.6476,-.5441;1.9534,1.5471,.5709;1.9945,-1.7713,.4211;2.2222,2.6189,-.476;-.276,.6593,.2868;2.6365,-2.9431,-.3026;3.2097,3.6582,.0299;-2.9453,-.0535,.0687;-3.9883,-1.0462,-.424;-3.9545,-2.3897,.2876;2.5495,-.3012,-1.0507;.9938,-1.0141,-1.3395;2.8886,1.0579,.8504;1.5587,1.9961,1.4823;2.6729,-1.3892,1.1886;1.0904,-2.1018,.9381;2.6113,2.1484,-1.383;1.2814,3.1015,-.7513;1.9653,-3.3609,-1.0549;3.5553,-2.6433,-.8096;2.8903,-3.7436,.3922;4.1646,3.203,.2979;3.4082,4.4154,-.7285;2.829,4.1709,.9146;-3.0793,.9103,-.4201;-3.0343,.0889,1.1458;-4.9635,-.5792,-.2681;-3.8883,-1.1855,-1.5031;-3.0309,-2.9371,.0949;-4.0432,-2.2638,1.3681;-4.7799,-3.0216,-.0403; 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" 182.17809999999997 AuxInfo=1/0/N:9,10,13,6,7,12,4,5,11,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:10.3,12.1/rA:34nSO1NCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:-1.2854,-.6841,-.3207;-.7837,1.6312,.8289;1.0439,.5074,.1028;1.6464,-.6476,-.5441;1.9534,1.5471,.5709;1.9945,-1.7713,.4211;2.2222,2.6189,-.476;-.276,.6593,.2868;2.6365,-2.9431,-.3026;3.2097,3.6582,.0299;-2.9453,-.0535,.0687;-3.9883,-1.0462,-.424;-3.9545,-2.3897,.2876;2.5495,-.3012,-1.0507;.9938,-1.0141,-1.3395;2.8886,1.0579,.8504;1.5587,1.9961,1.4823;2.6729,-1.3892,1.1886;1.0904,-2.1018,.9381;2.6113,2.1484,-1.383;1.2814,3.1015,-.7513;1.9653,-3.3609,-1.0549;3.5553,-2.6433,-.8096;2.8903,-3.7436,.3922;4.1646,3.203,.2979;3.4082,4.4154,-.7285;2.829,4.1709,.9146;-3.0793,.9103,-.4201;-3.0343,.0889,1.1458;-4.9635,-.5792,-.2681;-3.8883,-1.1855,-1.5031;-3.0309,-2.9371,.0949;-4.0432,-2.2638,1.3681;-4.7799,-3.0216,-.0403; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 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 1996 GEPOL Volume 1616.2099 GEPOL Surface-area 950.5448 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -921.98495547 959.43866339 -1881.42361886 -3164.81659002 1283.39297116 -0.02146499 -1840.74502861 918.76007314 2.00351004 56.000059285506 56.000059285506 112.000118571012 -71.979556013225 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 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81.5366 81.6045 81.6184 81.8051 82.0144 82.5261 82.6804 83.1513 83.4796 83.9138 84.0875 84.2204 84.4409 84.8778 85.3020 85.3804 85.4464 85.6259 85.8271 86.0017 86.1539 86.3760 86.5736 86.6760 86.7359 87.0687 87.2275 87.4852 87.6035 87.7969 87.9602 88.2716 88.3436 88.4613 88.6704 88.8172 89.1426 89.1589 89.3373 89.4591 89.5128 89.8418 90.0059 90.2211 90.2723 90.3420 90.4765 90.6941 91.0316 91.3550 91.7111 91.9031 92.0407 92.4204 92.6784 92.9257 93.4415 93.5438 94.1941 94.4074 94.4973 94.8573 95.2031 95.3072 95.5663 95.7522 96.2027 96.3760 96.5876 97.0113 97.5891 97.9638 98.0389 98.4707 98.5286 98.7430 98.9724 99.0672 99.3526 99.6539 99.7479 100.0376 100.4205 100.9225 100.9455 100.9559 101.4176 101.7656 101.9496 102.0054 102.2308 102.4651 102.5933 102.6923 102.8482 102.9990 103.1912 103.3263 103.6916 104.2215 104.5111 104.9430 105.1714 105.6285 105.8247 106.5324 106.6838 106.9301 107.0007 107.1827 107.6588 107.8000 107.9653 108.2612 108.4143 108.5878 108.8125 109.0064 109.0930 109.3073 109.4794 109.6809 109.7814 110.0671 110.5902 110.9042 111.0124 111.2649 111.3972 111.4834 112.0161 112.2111 112.3119 112.4528 112.4901 112.6651 112.8436 113.0607 113.1953 113.5212 113.6606 113.8085 113.9853 114.2831 114.4563 114.5761 114.7096 115.0459 115.1811 115.3465 115.6250 115.6718 115.7403 115.9211 116.2972 116.5080 116.8089 117.0688 117.4025 117.7388 117.8787 118.1380 118.3183 118.7256 119.1202 119.5122 119.6403 119.7759 120.0060 120.2470 120.2917 120.3962 120.6861 121.0651 121.3070 121.4408 121.7133 122.0499 122.5451 122.9433 123.5181 123.7508 124.0957 124.6256 124.8577 125.9556 125.9939 126.2801 126.4168 126.6606 127.1262 127.3197 127.8457 128.1510 128.4968 128.5228 128.6546 129.0477 129.2455 130.0958 130.4381 130.6508 131.3417 131.5063 131.9455 132.0707 132.5578 133.1879 133.3084 133.3714 133.6921 134.4479 135.0397 135.2331 135.5827 135.6772 136.0496 136.2297 136.4605 136.8414 137.4187 137.6668 138.0802 138.1485 138.1693 138.4340 138.5688 138.8455 139.2774 139.7070 140.4467 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