Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S S S P O O C C C C C C H H H H H H H H H H H H H H H 1 1 1 2 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 231.23176099999995 AuxInfo=1/0/N:10,11,12,9,8,7,5,6,4,3,2,1/E:(2,3)(7,8)/CRV:9.4,10.1/rA:27nSSS1P4OOCCCCCCHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s2;s9;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:-.086,.7137,-1.1466;2.6183,.5927,.9606;-1.8499,-1.9992,-.0671;-1.5797,-.0936,.0443;-1.2299,.4808,1.497;-2.832,.831,-.3482;1.151,-.6216,-1.12;1.8272,-.8525,.2161;3.8817,1.0035,-.2771;4.9419,-.0632,-.4639;-1.9655,.0457,2.6482;-3.6004,.555,-1.5225;1.8714,-.3381,-1.8882;.6713,-1.5419,-1.456;2.5541,-1.6575,.0908;1.1075,-1.2078,.9553;3.3996,1.2501,-1.2245;4.3319,1.9279,.0884;5.6903,.2756,-1.1825;5.4504,-.2834,.4743;4.5223,-.9933,-.848;-1.9477,-1.0401,2.7395;-2.9988,.3906,2.608;-1.4751,.4849,3.513;-3.0177,.7415,-2.4255;-4.4549,1.2267,-1.5042;-3.9552,-.476,-1.5294; 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 761 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 130 Dim 626 ENuc 1275.2548648764 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 1.866e-04 Time for diagonalization 0.134 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.066 sec Total time needed 0.202 sec 16 16 16 15 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 231.23176099999995 AuxInfo=1/0/N:10,11,12,9,8,7,5,6,4,3,2,1/E:(2,3)(7,8)/CRV:9.4,10.1/rA:27nSSS1P4OOCCCCCCHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s2;s9;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:-.086,.7137,-1.1466;2.6183,.5927,.9606;-1.8499,-1.9992,-.0671;-1.5797,-.0936,.0443;-1.2299,.4808,1.497;-2.832,.831,-.3482;1.151,-.6216,-1.12;1.8272,-.8525,.2161;3.8817,1.0035,-.2771;4.9419,-.0632,-.4639;-1.9655,.0457,2.6482;-3.6004,.555,-1.5225;1.8714,-.3381,-1.8882;.6713,-1.5419,-1.456;2.5541,-1.6575,.0908;1.1075,-1.2078,.9553;3.3996,1.2501,-1.2245;4.3319,1.9279,.0884;5.6903,.2756,-1.1825;5.4504,-.2834,.4743;4.5223,-.9933,-.848;-1.9477,-1.0401,2.7395;-2.9988,.3906,2.608;-1.4751,.4849,3.513;-3.0177,.7415,-2.4256;-4.4549,1.2267,-1.5042;-3.9552,-.476,-1.5294; 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" 231.23176099999995 AuxInfo=1/0/N:10,11,12,9,8,7,5,6,4,3,2,1/E:(2,3)(7,8)/CRV:9.4,10.1/rA:27nSSS1P4OOCCCCCCHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s2;s9;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:-.086,.7137,-1.1466;2.6183,.5927,.9606;-1.8499,-1.9992,-.0671;-1.5797,-.0936,.0443;-1.2299,.4808,1.497;-2.832,.831,-.3482;1.151,-.6216,-1.12;1.8272,-.8525,.2161;3.8817,1.0035,-.2771;4.9419,-.0632,-.4639;-1.9655,.0457,2.6482;-3.6004,.555,-1.5225;1.8714,-.3381,-1.8882;.6713,-1.5419,-1.456;2.5541,-1.6575,.0908;1.1075,-1.2078,.9553;3.3996,1.2501,-1.2245;4.3319,1.9279,.0884;5.6903,.2756,-1.1825;5.4504,-.2834,.4743;4.5223,-.9933,-.848;-1.9477,-1.0401,2.7395;-2.9988,.3906,2.608;-1.4751,.4849,3.513;-3.0177,.7415,-2.4255;-4.4549,1.2267,-1.5042;-3.9552,-.476,-1.5294; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O C H 2.4900 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 1540 GEPOL Volume 1889.5560 GEPOL Surface-area 987.2815 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1924.22764707 1275.25486488 -3199.48251194 -5190.48228876 1990.99977682 -0.02119448 -3843.86341210 1919.63576504 2.00239206 65.000057777049 65.000057777049 130.000115554098 -112.328244879127 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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118.9148 119.2869 120.2687 120.6137 121.1372 121.7845 122.5557 123.4362 123.8113 124.2335 124.8758 125.0177 125.5029 126.1766 126.4774 126.7856 126.9972 127.3884 128.7025 129.8839 130.0342 130.7666 131.3730 132.1073 132.6517 132.9222 134.7991 134.8684 135.4846 136.2418 136.5800 136.6533 136.7181 137.1574 137.2952 137.4699 137.5457 138.9914 139.1386 139.2851 139.5813 139.6269 139.8338 141.9691 142.1649 142.5559 144.6066 145.0133 145.1482 145.3998 145.9629 146.1688 146.8296 147.0333 147.2310 147.6194 147.8902 147.9827 148.1446 148.7721 149.4732 149.9012 150.4415 150.6861 150.7860 151.2243 151.5639 151.8674 152.4670 152.8808 153.0661 153.2288 153.3772 154.4276 154.7453 154.9495 155.5311 156.5589 157.1120 157.7822 158.2169 158.7771 159.3016 161.0682 162.6011 163.1123 166.1904 166.4027 167.1404 168.6829 169.7403 172.7982 178.8555 182.1989 182.9108 183.9827 184.2253 186.8316 187.0883 187.5456 187.8460 188.4622 188.7461 189.0140 189.4325 189.4931 190.1976 190.2300 190.9273 191.3411 191.7698 192.6044 195.1492 196.7010 197.3980 198.8344 199.9415 200.8861 210.5488 218.6882 230.2539 246.6664 247.2159 247.6392 249.2709 256.0445 256.8735 258.8320 261.3259 262.4191 431.0102 518.9506 530.9023 538.8653 631.8533 634.7898 636.6077 642.1980 642.2465 646.0173 1199.7032 1201.4222 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 S S S P O O C C C C C C H H H H H H H H H H H H H H H -0.151665 -0.174647 -0.465531 0.663085 -0.346228 -0.363021 -0.128428 -0.143277 -0.106762 -0.256309 -0.110966 -0.105756 0.137735 0.136317 0.128188 0.105095 0.092310 0.112386 0.095499 0.080016 0.087346 0.107333 0.127303 0.128788 0.111577 0.130254 0.109360 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 S S S P O O C C C C C C H H H H H H H H H H H H H H H 16.1517 16.1746 16.4655 14.3369 8.3462 8.3630 6.1284 6.1433 6.1068 6.2563 6.1110 6.1058 0.8623 0.8637 0.8718 0.8949 0.9077 0.8876 0.9045 0.9200 0.9127 0.8927 0.8727 0.8712 0.8884 0.8697 0.8906 16.0000 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