Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O N C C C C C C C C C C C C C C 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 H H H H 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 350.26169999999973 AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-.9644,1.254,-.1983;-.9268,3.2638,.7714;-1.7306,-3.7748,-.4257;-2.4612,1.002,2.8458;1.6419,3.637,-1.0402;2.0589,3.2824,.3438;1.0222,2.4244,-.3552;.8336,4.8899,-1.2657;2.5579,3.3037,-2.1922;3.3999,2.719,.6473;-.3583,2.4099,.1335;3.6434,1.6614,1.4259;2.5762,.8623,2.1099;5.0425,1.1839,1.6703;-2.3017,1.061,.2324;-2.7703,-.2636,-.3139;-2.3714,1.0465,1.6995;-1.9985,-1.3995,-.0966;-3.9628,-.3373,-1.0163;-2.4243,-2.6127,-.6141;-4.3879,-1.5659,-1.505;-3.6216,-2.7028,-1.3158;-.3585,-3.7454,-.3243;.4252,-3.0736,-1.2542;.221,-4.4654,.7091;1.8063,-3.1247,-1.1346;1.6047,-4.5181,.8089;2.4017,-3.8438,-.1057;1.6436,3.9314,1.1119;1.3698,1.4675,-.727;.1509,4.7725,-2.1093;.2517,5.1892,-.3969;1.5073,5.7152,-1.5032;3.2966,4.0943,-2.3365;3.096,2.3682,-2.0403;1.9876,3.2117,-3.118;4.2458,3.2385,.2045;1.5865,1.309,2.0452;2.519,-.1456,1.689;2.8154,.7388,3.1688;5.2883,1.2256,2.7344;5.1566,.1393,1.369;5.781,1.7748,1.1291;-2.9532,1.8659,-.1214;-1.0782,-1.3345,.4718;-4.5542,.5537,-1.1823;-5.3176,-1.6353,-2.0532;-3.946,-3.6579,-1.7085;-.0293,-2.5202,-2.0665;-.4049,-4.9846,1.4237;2.4193,-2.6029,-1.8579;2.0576,-5.0846,1.612;3.4795,-3.883,-.0224; 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 1647 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 1218 ENuc 2518.9204329003 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 7.028e-06 Time for diagonalization 0.441 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.303 sec Total time needed 0.759 sec 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 350.26169999999973 AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-.9644,1.254,-.1983;-.9268,3.2638,.7714;-1.7306,-3.7748,-.4257;-2.4612,1.002,2.8458;1.6419,3.637,-1.0402;2.0589,3.2824,.3438;1.0222,2.4244,-.3552;.8336,4.8899,-1.2658;2.5579,3.3037,-2.1922;3.3999,2.719,.6473;-.3583,2.4099,.1335;3.6434,1.6614,1.4259;2.5762,.8623,2.1099;5.0425,1.1839,1.6703;-2.3017,1.061,.2324;-2.7703,-.2636,-.3139;-2.3714,1.0465,1.6995;-1.9985,-1.3995,-.0966;-3.9628,-.3373,-1.0163;-2.4243,-2.6127,-.6141;-4.3879,-1.5659,-1.505;-3.6216,-2.7028,-1.3158;-.3585,-3.7454,-.3243;.4252,-3.0736,-1.2542;.221,-4.4654,.7091;1.8063,-3.1247,-1.1346;1.6047,-4.5181,.8089;2.4017,-3.8438,-.1057;1.6436,3.9314,1.1119;1.3698,1.4675,-.727;.1509,4.7725,-2.1093;.2517,5.1892,-.3969;1.5073,5.7152,-1.5032;3.2966,4.0943,-2.3365;3.096,2.3682,-2.0403;1.9876,3.2117,-3.118;4.2458,3.2385,.2045;1.5865,1.309,2.0452;2.519,-.1456,1.689;2.8154,.7388,3.1688;5.2883,1.2256,2.7344;5.1566,.1393,1.369;5.781,1.7748,1.1291;-2.9532,1.8659,-.1214;-1.0782,-1.3345,.4718;-4.5542,.5537,-1.1823;-5.3176,-1.6353,-2.0532;-3.946,-3.6579,-1.7085;-.0293,-2.5202,-2.0665;-.4049,-4.9846,1.4237;2.4193,-2.6029,-1.8579;2.0576,-5.0846,1.612;3.4795,-3.883,-.0224; 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" 350.26169999999973 AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-.9644,1.254,-.1983;-.9268,3.2638,.7714;-1.7306,-3.7748,-.4257;-2.4612,1.002,2.8458;1.6419,3.637,-1.0402;2.0589,3.2824,.3438;1.0222,2.4244,-.3552;.8336,4.8899,-1.2657;2.5579,3.3037,-2.1922;3.3999,2.719,.6473;-.3583,2.4099,.1335;3.6434,1.6614,1.4259;2.5762,.8623,2.1099;5.0425,1.1839,1.6703;-2.3017,1.061,.2324;-2.7703,-.2636,-.3139;-2.3714,1.0465,1.6995;-1.9985,-1.3995,-.0966;-3.9628,-.3373,-1.0163;-2.4243,-2.6127,-.6141;-4.3879,-1.5659,-1.505;-3.6216,-2.7028,-1.3158;-.3585,-3.7454,-.3243;.4252,-3.0736,-1.2542;.221,-4.4654,.7091;1.8063,-3.1247,-1.1346;1.6047,-4.5181,.8089;2.4017,-3.8438,-.1057;1.6436,3.9314,1.1119;1.3698,1.4675,-.727;.1509,4.7725,-2.1093;.2517,5.1892,-.3969;1.5073,5.7152,-1.5032;3.2966,4.0943,-2.3365;3.096,2.3682,-2.0403;1.9876,3.2117,-3.118;4.2458,3.2385,.2045;1.5865,1.309,2.0452;2.519,-.1456,1.689;2.8154,.7388,3.1688;5.2883,1.2256,2.7344;5.1566,.1393,1.369;5.781,1.7748,1.1291;-2.9532,1.8659,-.1214;-1.0782,-1.3345,.4718;-4.5542,.5537,-1.1823;-5.3176,-1.6353,-2.0532;-3.946,-3.6579,-1.7085;-.0293,-2.5202,-2.0665;-.4049,-4.9846,1.4237;2.4193,-2.6029,-1.8579;2.0576,-5.0846,1.612;3.4795,-3.883,-.0224; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 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 3138 GEPOL Volume 2678.3111 GEPOL Surface-area 1556.1783 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.7s -1210.09278208 2518.92043290 -3729.01321498 -6649.19199500 2920.17878002 -0.03755662 -2414.79184223 1204.69906015 2.00447724 100.000130705092 100.000130705092 200.000261410185 -118.582260062670 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 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36.1051 36.2512 36.4138 36.5000 36.6242 36.6832 36.9308 37.0335 37.2699 37.3314 37.4783 37.5954 37.6191 37.7619 37.8578 38.0459 38.1337 38.3474 38.4547 38.4757 38.5363 38.5857 38.6740 38.8848 38.9303 39.0049 39.0984 39.2429 39.3748 39.4812 39.5788 39.7112 39.8399 39.9689 40.0784 40.3823 40.4143 40.5996 40.7398 40.9102 41.0318 41.0770 41.1455 41.3719 41.3786 41.7405 41.8505 41.9146 41.9917 42.2210 42.3290 42.4232 42.4477 42.6695 42.7574 42.8933 42.9613 43.0905 43.1552 43.3315 43.3613 43.6032 43.6635 43.6816 43.8548 43.9089 44.0097 44.2912 44.3814 44.4219 44.4570 44.5483 44.7437 44.9832 45.1269 45.2305 45.3494 45.4143 45.5328 45.6138 45.7964 45.8597 46.0074 46.2363 46.3070 46.3774 46.6381 46.7920 46.8808 46.9972 47.1024 47.2397 47.3006 47.4600 47.5598 47.6613 48.0626 48.1121 48.2548 48.3213 48.3651 48.6068 48.8008 48.9269 49.0733 49.1538 49.3992 49.5415 49.6899 49.9422 50.1399 50.2055 50.3642 50.5964 50.7079 50.9618 51.3049 51.5063 51.6039 51.9319 52.2271 52.3944 52.8382 53.0208 53.0468 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109.8807 110.1086 110.2552 110.3208 110.3760 110.6029 110.7824 110.8453 111.0714 111.1309 111.3348 111.4345 111.6334 111.7014 111.8676 112.2185 112.3006 112.3959 112.5586 112.9037 112.9191 113.1252 113.2521 113.3287 113.7356 113.7856 113.8515 113.9030 114.2348 114.4360 114.5242 114.7313 114.8573 114.9727 115.0920 115.2646 115.3495 115.4746 115.6344 115.7742 115.8002 115.9090 115.9902 116.1003 116.2074 116.2728 116.5828 116.7229 116.8081 116.9776 117.0998 117.2452 117.3929 117.4707 117.5215 117.6045 117.8356 117.8433 117.9869 118.0041 118.1288 118.2399 118.4780 118.5703 118.6788 118.7478 118.9066 119.0902 119.2492 119.4342 119.7529 119.8006 120.0100 120.1473 120.2920 120.4106 120.4625 120.5223 120.6292 120.9923 121.0151 121.1985 121.2940 121.4415 121.8034 121.8852 122.1618 122.4776 122.6543 122.7029 122.8072 123.2435 123.4201 123.7150 124.0325 124.1410 124.3886 124.4578 125.0288 125.2020 125.3465 125.6222 125.7945 125.8853 126.2648 126.4194 126.4833 126.7283 126.8360 126.8742 127.2611 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