Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O 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 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 140.0951 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,1,2/CRV:9.3,11.1/rA:29nOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:-4.4261,-2.323,.212;-4.2629,-.1422,-.2212;.9083,.8082,-.2359;2.4071,.5603,-.1274;.0703,-.4417,-.0012;3.2346,1.8174,-.3691;-1.4243,-.1738,-.1179;4.7427,1.5856,-.3566;-2.2511,-1.4271,.1156;5.2897,1.1695,1.002;-3.7311,-1.2028,.0122;.6148,1.5803,.4836;.6792,1.216,-1.2265;2.6311,.1467,.8608;2.7012,-.2079,-.8514;.3613,-1.2151,-.7199;.2934,-.8494,.9905;2.9481,2.2478,-1.3339;2.9789,2.571,.3843;-1.6406,.2324,-1.1097;-1.7092,.5971,.603;5.246,2.5017,-.6768;4.9978,.8261,-1.1025;-2.0425,-1.8486,1.104;-1.9767,-2.2098,-.5985;6.3768,1.0802,.9812;4.8935,.2069,1.3281;5.0371,1.9049,1.769;-5.3759,-2.1409,.1387; 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 737 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 88 Dim 593 ENuc 596.1946554646 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 3.510e-05 Time for diagonalization 0.121 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.059 sec Total time needed 0.182 sec 8 8 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 1 140.0951 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,1,2/CRV:9.3,11.1/rA:29nOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:-4.4261,-2.323,.212;-4.2629,-.1422,-.2212;.9083,.8082,-.2359;2.4071,.5603,-.1274;.0703,-.4417,-.0012;3.2346,1.8174,-.3691;-1.4243,-.1738,-.1179;4.7427,1.5856,-.3566;-2.2511,-1.4271,.1156;5.2897,1.1695,1.002;-3.7311,-1.2028,.0122;.6148,1.5803,.4836;.6792,1.216,-1.2265;2.6311,.1467,.8608;2.7012,-.2079,-.8514;.3613,-1.2151,-.7199;.2934,-.8494,.9905;2.9481,2.2478,-1.3339;2.9789,2.571,.3843;-1.6406,.2324,-1.1097;-1.7092,.5971,.603;5.246,2.5017,-.6768;4.9978,.8261,-1.1025;-2.0425,-1.8486,1.104;-1.9767,-2.2098,-.5985;6.3768,1.0802,.9812;4.8935,.2069,1.3281;5.0371,1.9049,1.769;-5.3759,-2.1409,.1387; 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" 140.0951 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,1,2/CRV:9.3,11.1/rA:29nOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:-4.4261,-2.323,.212;-4.2629,-.1422,-.2212;.9083,.8082,-.2359;2.4071,.5603,-.1274;.0703,-.4417,-.0012;3.2346,1.8174,-.3691;-1.4243,-.1738,-.1179;4.7427,1.5856,-.3566;-2.2511,-1.4271,.1156;5.2897,1.1695,1.002;-3.7311,-1.2028,.0122;.6148,1.5803,.4836;.6792,1.216,-1.2265;2.6311,.1467,.8608;2.7012,-.2079,-.8514;.3613,-1.2151,-.7199;.2934,-.8494,.9905;2.9481,2.2478,-1.3339;2.9789,2.571,.3843;-1.6406,.2324,-1.1097;-1.7092,.5971,.603;5.246,2.5017,-.6768;4.9978,.8261,-1.1025;-2.0425,-1.8486,1.104;-1.9767,-2.2098,-.5985;6.3768,1.0802,.9812;4.8935,.2069,1.3281;5.0371,1.9049,1.769;-5.3759,-2.1409,.1387; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 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 1802 GEPOL Volume 1226.4150 GEPOL Surface-area 802.7098 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -504.35297516 596.19465546 -1100.54763062 -1865.37844787 764.83081725 -0.02118456 -1006.29775589 501.94478073 2.00479773 43.999983817437 43.999983817437 87.999967634874 -49.761031799212 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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147.6286 148.6174 148.9666 149.1742 149.5248 149.8591 149.9562 150.4989 150.6541 150.9975 151.1397 151.6510 151.8196 152.1106 152.3575 152.6718 153.1223 153.3670 153.7500 153.9439 154.0004 154.2003 154.4226 154.7717 154.8536 155.1191 155.4279 155.9824 156.6787 157.1856 157.8245 157.9219 158.1354 158.5588 158.9477 159.2657 159.6075 160.1057 160.2759 160.5272 161.5949 162.0186 165.8742 166.2157 171.4141 175.1041 175.1593 177.8747 178.7239 180.4286 181.7406 184.2832 185.6539 189.3360 189.3610 192.2089 195.7711 200.8937 205.6720 206.7218 635.5624 637.0955 637.5171 639.2086 639.6423 641.3397 642.1536 642.3360 646.5034 1196.0543 1198.2306 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 O O 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 -0.314639 -0.481769 -0.115643 -0.119687 -0.116667 -0.111409 -0.094224 -0.111287 -0.140366 -0.277106 0.423700 0.059022 0.059314 0.062487 0.057389 0.062125 0.062873 0.066983 0.060439 0.065192 0.064346 0.069285 0.052722 0.103177 0.102991 0.091136 0.079357 0.078274 0.261985 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 O O 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 8.3146 8.4818 6.1156 6.1197 6.1167 6.1114 6.0942 6.1113 6.1404 6.2771 5.5763 0.9410 0.9407 0.9375 0.9426 0.9379 0.9371 0.9330 0.9396 0.9348 0.9357 0.9307 0.9473 0.8968 0.8970 0.9089 0.9206 0.9217 0.7380 8.0000 8.0000 6.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.3146 -0.4818 -0.1156 -0.1197 -0.1167 -0.1114 -0.0942 -0.1113 -0.1404 -0.2771 0.4237 0.0590 0.0593 0.0625 0.0574 0.0621 0.0629 0.0670 0.0604 0.0652 0.0643 0.0693 0.0527 0.1032 0.1030 0.0911 0.0794 0.0783 0.2620 2.1777 2.0006 3.8890 3.8785 3.9176 3.8785 3.8847 3.8981 3.8440 3.9268 4.1975 1.0092 1.0107 1.0072 1.0088 1.0093 1.0095 1.0114 1.0085 1.0166 1.0169 1.0069 1.0088 1.0153 1.0154 1.0045 0.9986 1.0008 0.9895 2.1777 2.0006 3.8890 3.8785 3.9176 3.8785 3.8847 3.8981 3.8440 3.9268 4.1975 1.0092 1.0107 1.0072 1.0088 1.0093 1.0095 1.0114 1.0085 1.0166 1.0169 1.0069 1.0088 1.0153 1.0154 1.0045 0.9986 1.0008 0.9895 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 1.2452 0.9247 1.9110 0.9397 0.9356 1.0072 1.0109 0.9273 1.0066 1.0040 0.9482 1.0093 1.0085 0.9442 1.0059 1.0110 0.9328 1.0005 1.0008 0.9325 1.0105 1.0088 0.9860 0.9740 0.9749 0.9981 0.9937 0.9920 0 10 0 28 1 10 2 3 2 4 2 11 2 12 3 5 3 13 3 14 4 6 4 15 4 16 5 7 5 17 5 18 6 8 6 19 6 20 7 9 7 21 7 22 8 10 8 23 8 24 9 25 9 26 9 27 -0.009085630 -504.362060787239 25.29360 -24.89078 0.40283 6.23182 -7.14633 -0.91451 0.96668 -0.79065 0.17603 1.01468 2.57912