Orca 5.0.4 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 26 27 28 S P O O O O O N C C C C C C C C C H H 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 5 6 6 6 6 6 6 6 6 6 6 6 6 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-2.1962,.2546,2.1219;-2.4647,-.0272,.2522;-1.2096,.3941,-.7029;-2.7997,-1.5317,-.1151;-3.6167,.7815,-.4854;4.5552,-1.6801,.1782;4.9634,.4084,.282;4.2037,-.5216,.1326;2.3791,.9604,-.6747;.1066,.1373,-.4547;2.8004,-.2444,-.0968;1.0079,1.1157,-.8433;.5458,-1.0513,.1123;1.9021,-1.2355,.2794;3.2743,2.0663,-1.1475;-2.982,-1.9834,-1.4694;-3.7763,2.1929,-.2821;.633,2.024,-1.2976;-.1365,-1.8375,.4036;2.2523,-2.1585,.7181;4.0956,1.7034,-1.7636;2.6968,2.7689,-1.7444;3.7062,2.6182,-.3136;-3.9261,-1.6209,-1.8722;-3.0016,-3.0685,-1.4295;-2.161,-1.6672,-2.1117;-3.9531,2.4152,.7698;-4.6426,2.4934,-.8643;-2.9018,2.7424,-.6299; 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 969 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 144 Dim 717 ENuc 1535.1345303836 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 5.794e-06 Time for diagonalization 0.298 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.152 sec Total time needed 0.456 sec 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-2.1962,.2546,2.1219;-2.4647,-.0272,.2522;-1.2096,.3941,-.7029;-2.7997,-1.5317,-.1151;-3.6167,.7815,-.4854;4.5552,-1.6801,.1782;4.9634,.4084,.282;4.2037,-.5216,.1326;2.3791,.9604,-.6747;.1066,.1373,-.4547;2.8004,-.2444,-.0968;1.0079,1.1157,-.8433;.5458,-1.0513,.1123;1.9021,-1.2355,.2794;3.2743,2.0663,-1.1475;-2.982,-1.9834,-1.4694;-3.7763,2.1929,-.2821;.633,2.024,-1.2976;-.1365,-1.8375,.4036;2.2523,-2.1585,.7181;4.0955,1.7034,-1.7636;2.6968,2.7689,-1.7444;3.7062,2.6182,-.3136;-3.9261,-1.6209,-1.8722;-3.0016,-3.0685,-1.4295;-2.161,-1.6672,-2.1117;-3.9531,2.4152,.7698;-4.6426,2.4934,-.8643;-2.9018,2.7424,-.6299; 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" 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-2.1962,.2546,2.1219;-2.4647,-.0272,.2522;-1.2096,.3941,-.7029;-2.7997,-1.5317,-.1151;-3.6167,.7815,-.4854;4.5552,-1.6801,.1782;4.9634,.4084,.282;4.2037,-.5216,.1326;2.3791,.9604,-.6747;.1066,.1373,-.4547;2.8004,-.2444,-.0968;1.0079,1.1157,-.8433;.5458,-1.0513,.1123;1.9021,-1.2355,.2794;3.2743,2.0663,-1.1475;-2.982,-1.9834,-1.4694;-3.7763,2.1929,-.2821;.633,2.024,-1.2976;-.1365,-1.8375,.4036;2.2523,-2.1585,.7181;4.0956,1.7034,-1.7636;2.6968,2.7689,-1.7444;3.7062,2.6182,-.3136;-3.9261,-1.6209,-1.8722;-3.0016,-3.0685,-1.4295;-2.161,-1.6672,-2.1117;-3.9531,2.4152,.7698;-4.6426,2.4934,-.8643;-2.9018,2.7424,-.6299; 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 1757 GEPOL Volume 1781.6884 GEPOL Surface-area 1023.8532 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1520.71180648 1535.13453038 -3055.84633686 -5140.51543998 2084.66910312 -0.03017281 -3036.82177939 1516.10997291 2.00303529 71.999998159011 71.999998159011 143.999996318022 -108.017743333952 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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104.1955 104.8210 105.5114 105.7042 105.9726 106.1770 106.3199 106.4352 106.9210 107.1092 107.4199 107.5164 107.6712 108.0199 108.6294 108.9923 109.5291 109.6964 110.0319 110.5933 111.2837 111.3378 111.6751 111.9920 112.2427 112.5241 112.6506 112.7945 113.0574 113.1062 113.8026 113.9628 114.0193 114.1502 114.5937 115.2909 115.6372 115.9244 116.2995 116.5671 116.6795 116.8722 117.1841 117.2255 117.3569 117.5576 117.9063 118.3691 118.5217 118.7829 119.0956 119.4892 119.7727 119.9904 120.5218 121.7867 122.0177 123.0821 123.6502 124.1188 124.8192 124.8576 125.2903 125.8180 125.9673 126.2621 126.4813 127.0492 127.1863 127.3513 127.8882 128.1606 128.9887 130.1168 130.8903 131.2400 131.4029 131.7636 132.0451 132.3436 132.5663 132.7813 133.2651 133.8524 134.2350 134.3578 135.6190 136.4750 136.6074 136.7099 137.1800 137.2139 137.5514 138.2848 138.5006 138.5642 139.2151 139.4218 140.3323 140.5751 140.9615 141.0602 141.4160 141.6575 142.0378 142.3114 142.6415 142.9408 143.1970 143.4165 143.5827 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