Orca 4.2.1 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 S O N 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 1 2 3 4 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 5 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-1.8497,.6554,-1.6345;-2.1209,.1129,2.0841;-2.0136,-.2104,-.1844;2.0183,-2.0012,-.1648;.6349,-1.5671,.3043;3.1571,-1.5592,.7518;-.4712,-2.1149,-.586;3.2339,-.0577,1.0199;-1.8679,-1.6567,-.1917;3.3699,.7999,-.2322;3.5179,2.2793,.0909;-2.0531,.5679,.9444;-2.0098,1.9666,.5493;-1.8952,2.1369,-.7769;2.1855,-1.6234,-1.1783;2.0433,-3.0921,-.2476;.5837,-.474,.3184;.4715,-1.8946,1.3366;4.1044,-1.8912,.3156;3.0662,-2.0821,1.7087;-.4697,-3.2075,-.5539;-.2744,-1.8452,-1.6288;4.0905,.1335,1.6739;2.3546,.2674,1.5854;-2.1154,-1.9963,.813;-2.6139,-2.0843,-.8631;4.2342,.4615,-.8123;2.4986,.6606,-.8786;2.6476,2.6539,.6333;4.3958,2.4634,.7132;3.624,2.8802,-.8132;-2.0553,2.7701,1.2682;-1.8413,3.0679,-1.3216; 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 Number of auxiliary basis functions 897 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 116 Dim 711 ENuc 1039.0082906170 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 5.173e-05 Time for diagonalization 0.165 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.101 sec Total time needed 0.269 sec 16 8 7 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 1 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-1.8497,.6554,-1.6345;-2.1209,.1129,2.0841;-2.0136,-.2104,-.1844;2.0183,-2.0012,-.1648;.6349,-1.5671,.3043;3.1571,-1.5592,.7518;-.4712,-2.1149,-.586;3.2339,-.0577,1.0199;-1.8679,-1.6567,-.1917;3.3699,.7999,-.2322;3.5179,2.2793,.0909;-2.0531,.5679,.9444;-2.0098,1.9666,.5493;-1.8952,2.1369,-.7769;2.1855,-1.6234,-1.1783;2.0433,-3.0921,-.2476;.5837,-.474,.3184;.4715,-1.8946,1.3366;4.1044,-1.8912,.3156;3.0662,-2.0821,1.7087;-.4697,-3.2075,-.5539;-.2744,-1.8452,-1.6288;4.0905,.1335,1.6739;2.3546,.2674,1.5854;-2.1154,-1.9963,.813;-2.6139,-2.0843,-.8631;4.2342,.4615,-.8123;2.4986,.6606,-.8786;2.6476,2.6539,.6333;4.3958,2.4634,.7132;3.624,2.8802,-.8132;-2.0553,2.7701,1.2682;-1.8413,3.0679,-1.3216; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "WATER" 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-1.8497,.6554,-1.6345;-2.1209,.1129,2.0841;-2.0136,-.2104,-.1844;2.0183,-2.0012,-.1648;.6349,-1.5671,.3043;3.1571,-1.5592,.7518;-.4712,-2.1149,-.586;3.2339,-.0577,1.0199;-1.8679,-1.6567,-.1917;3.3699,.7999,-.2322;3.5179,2.2793,.0909;-2.0531,.5679,.9444;-2.0098,1.9666,.5493;-1.8952,2.1369,-.7769;2.1855,-1.6234,-1.1783;2.0433,-3.0921,-.2476;.5837,-.474,.3184;.4715,-1.8946,1.3366;4.1044,-1.8912,.3156;3.0662,-2.0821,1.7087;-.4697,-3.2075,-.5539;-.2744,-1.8452,-1.6288;4.0905,.1335,1.6739;2.3546,.2674,1.5854;-2.1154,-1.9963,.813;-2.6139,-2.0843,-.8631;4.2342,.4615,-.8123;2.4986,.6606,-.8786;2.6476,2.6539,.6333;4.3958,2.4634,.7132;3.624,2.8802,-.8132;-2.0553,2.7701,1.2682;-1.8413,3.0679,-1.3216; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES 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! ( 0.4s) GEPOL surface points 1558 GEPOL Volume 1780.5504 GEPOL Surface-area 912.8366 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.7s -958.85575499 1039.00829062 -1997.86404560 -3372.56727591 1374.70323031 -0.02601864 -1914.37359822 955.51784323 2.00349330 57.999887473340 57.999887473340 115.999774946680 -75.348314756866 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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108.0106 108.1096 108.3048 108.6093 108.7056 108.8124 109.1045 109.5484 109.6502 109.7585 109.8831 110.3001 110.5741 110.6533 111.0063 111.0828 111.7536 111.8315 112.0193 112.3307 112.3804 112.6273 112.7820 112.8991 113.1255 113.3841 113.4636 113.8504 114.0214 114.3691 114.4884 114.6907 114.7384 114.9115 115.1295 115.4044 115.5684 115.9185 116.2078 116.2673 116.6346 116.6557 117.0563 117.3171 117.5845 117.9723 118.3575 118.5976 118.8970 119.0051 119.1087 119.3887 119.5441 119.7713 120.3367 120.4246 120.5749 120.9291 121.0692 121.2706 121.5403 121.6846 122.0177 122.3106 122.4304 122.6520 122.7363 123.0064 123.5298 123.8738 124.0578 124.4510 124.8197 125.6327 125.6781 125.9860 126.6200 127.2844 127.7048 127.8922 128.1280 128.5914 128.9077 129.3047 129.6032 130.0473 130.3365 130.5055 130.8279 130.9953 131.1778 131.3421 131.9189 132.1369 132.5140 132.8356 133.2189 133.8099 134.5633 134.7529 135.2359 135.7905 135.8310 136.0415 136.4059 136.5111 136.6107 136.8076 137.0895 137.5751 137.7389 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27 28 29 30 31 32 S O N 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 0.121402 -0.584407 -0.080526 -0.131124 -0.101077 -0.165357 -0.131853 -0.128188 -0.083320 -0.087937 -0.280560 0.322971 -0.268553 -0.057075 0.070867 0.079469 0.039674 0.077909 0.075475 0.074181 0.085146 0.074754 0.078194 0.064079 0.103192 0.131910 0.063650 0.048847 0.077706 0.079045 0.091754 0.161238 0.178512 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 S O N 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 15.8786 8.5844 7.0805 6.1311 6.1011 6.1654 6.1319 6.1282 6.0833 6.0879 6.2806 5.6770 6.2686 6.0571 0.9291 0.9205 0.9603 0.9221 0.9245 0.9258 0.9149 0.9252 0.9218 0.9359 0.8968 0.8681 0.9363 0.9512 0.9223 0.9210 0.9082 0.8388 0.8215 16.0000 8.0000 7.0000 6.0000 6.0000 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 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