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:-1.5219,.3138,1.21;-1.8051,.3326,-2.5419;-1.8364,-.2894,-.3419;1.3032,-1.2839,-.138;.3251,-2.434,.0905;2.2583,-1.0811,1.0306;-.8128,-2.5048,-.9299;3.2563,.0559,.8304;-2.0589,-1.7113,-.5578;2.6187,1.4394,.7546;3.6475,2.5521,.621;-1.6525,.6145,-1.3546;-1.2736,1.8931,-.7783;-1.1651,1.8549,.5604;.7614,-.3558,-.3288;1.8774,-1.4827,-1.0495;-.0915,-2.3733,1.1022;.8863,-3.3715,.0653;2.8051,-2.0121,1.2109;1.6748,-.8913,1.9383;-1.1466,-3.5387,-1.0434;-.4556,-2.1928,-1.9145;3.8395,-.1261,-.0789;3.975,.0463,1.656;-2.5027,-2.1182,.3516;-2.814,-1.8089,-1.3377;1.9255,1.4911,-.0887;2.0128,1.6048,1.6513;4.2438,2.4329,-.2856;3.1724,3.5328,.5734;4.3365,2.5613,1.4676;-1.0943,2.7692,-1.382;-.9016,2.6647,1.2245; 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 1069.0752715756 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 4.960e-05 Time for diagonalization 0.166 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.108 sec Total time needed 0.276 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:-1.5219,.3138,1.21;-1.8051,.3326,-2.5419;-1.8364,-.2894,-.3419;1.3032,-1.2839,-.138;.3251,-2.434,.0905;2.2583,-1.0811,1.0306;-.8128,-2.5048,-.9299;3.2563,.0559,.8304;-2.0589,-1.7113,-.5578;2.6187,1.4394,.7546;3.6475,2.5521,.621;-1.6525,.6145,-1.3546;-1.2736,1.8931,-.7783;-1.1651,1.8549,.5604;.7614,-.3558,-.3288;1.8774,-1.4827,-1.0495;-.0915,-2.3733,1.1022;.8863,-3.3715,.0653;2.8051,-2.0121,1.2109;1.6748,-.8913,1.9383;-1.1466,-3.5387,-1.0434;-.4556,-2.1928,-1.9145;3.8395,-.1261,-.0789;3.975,.0463,1.656;-2.5027,-2.1182,.3516;-2.814,-1.8089,-1.3377;1.9254,1.4911,-.0887;2.0128,1.6048,1.6513;4.2438,2.4329,-.2856;3.1725,3.5328,.5734;4.3365,2.5613,1.4676;-1.0943,2.7692,-1.382;-.9016,2.6647,1.2245; 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:-1.5219,.3138,1.21;-1.8051,.3326,-2.5419;-1.8364,-.2894,-.3419;1.3032,-1.2839,-.138;.3251,-2.434,.0905;2.2583,-1.0811,1.0306;-.8128,-2.5048,-.9299;3.2563,.0559,.8304;-2.0589,-1.7113,-.5578;2.6187,1.4394,.7546;3.6475,2.5521,.621;-1.6525,.6145,-1.3546;-1.2736,1.8931,-.7783;-1.1651,1.8549,.5604;.7614,-.3558,-.3288;1.8774,-1.4827,-1.0495;-.0915,-2.3733,1.1022;.8863,-3.3715,.0653;2.8051,-2.0121,1.2109;1.6748,-.8913,1.9383;-1.1466,-3.5387,-1.0434;-.4556,-2.1928,-1.9145;3.8395,-.1261,-.0789;3.975,.0463,1.656;-2.5027,-2.1182,.3516;-2.814,-1.8089,-1.3377;1.9255,1.4911,-.0887;2.0128,1.6048,1.6513;4.2438,2.4329,-.2856;3.1724,3.5328,.5734;4.3365,2.5613,1.4676;-1.0943,2.7692,-1.382;-.9016,2.6647,1.2245; 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! ( 0.3s) GEPOL surface points 1217 GEPOL Volume 1728.8923 GEPOL Surface-area 874.2426 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.5s -958.85394319 1069.07527158 -2027.92921476 -3432.49499468 1404.56577992 -0.02640293 -1914.37672499 955.52278180 2.00348622 58.000317407386 58.000317407386 116.000634814772 -75.350997155378 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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108.0492 108.1694 108.4625 108.7316 108.8818 109.1173 109.3218 109.4958 109.7559 110.1123 110.2215 110.6103 110.7104 111.0833 111.1623 111.2590 111.7128 111.9483 112.0721 112.3280 112.4774 112.5770 112.9417 113.2099 113.3037 113.5850 113.9372 114.2093 114.4405 114.4982 114.7769 115.0561 115.2250 115.3791 115.6065 115.6593 115.8513 116.1868 116.3047 116.5528 116.8146 117.1158 117.2361 117.3141 117.7004 117.7781 118.2954 118.4215 118.8567 118.9666 119.0235 119.3519 119.6888 119.8583 120.1478 120.5471 120.6110 120.8114 120.8298 121.3394 121.6391 122.0547 122.2276 122.4198 122.5010 122.9244 123.0080 123.2070 123.4960 123.6878 124.2085 124.3800 124.5617 125.2576 125.3810 125.8678 126.8467 127.1596 127.8895 127.9970 128.4842 128.6647 128.9670 129.3379 129.5793 130.0124 130.2941 130.7026 130.7650 131.0582 131.1736 131.4978 131.8904 132.0711 132.6658 133.1556 133.8824 134.1530 134.2541 134.5550 135.0108 135.2256 135.6090 135.9462 136.2514 136.6742 136.9103 137.1627 137.4362 137.7255 138.3030 138.4449 138.6601 138.9825 139.3711 139.7028 140.0148 140.1637 140.6608 140.8602 141.3943 141.5916 141.7506 142.0840 142.4969 142.6190 143.2121 143.5398 143.8825 144.6057 144.9929 145.6755 146.3035 146.3582 146.7298 147.0718 147.2139 147.5431 147.8443 148.9387 148.9580 149.4580 149.6800 150.3655 150.6937 151.1380 151.3864 151.7315 152.3127 152.5174 152.6679 152.9178 153.2010 153.3622 153.5700 153.6632 154.1727 154.6413 154.8114 155.0664 155.4069 155.6804 155.8612 156.0296 156.2552 156.6969 157.1940 157.4891 157.7652 158.4406 158.4777 158.8588 159.3819 159.9834 160.2206 160.4921 160.9490 161.5609 162.6104 162.8547 163.7514 165.9731 167.4139 170.9557 176.8141 177.0839 182.3728 187.3639 187.7156 188.7921 188.8842 191.9176 193.6754 195.5797 197.8132 207.1562 246.6666 260.0564 261.1605 554.7202 620.4386 637.4879 637.7272 638.4515 638.7432 640.0333 642.3596 642.5873 643.5931 643.7885 646.4830 895.7517 1199.7485 -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 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 0.119847 -0.586451 -0.064552 -0.105736 -0.168616 -0.110842 -0.106254 -0.130627 -0.099690 -0.065229 -0.291667 0.344630 -0.288650 -0.042396 0.011770 0.080452 0.071414 0.091122 0.076999 0.055494 0.090365 0.075232 0.058104 0.070792 0.118481 0.106392 0.047675 0.053044 0.079211 0.090770 0.081416 0.159093 0.178407 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 15.8802 8.5865 7.0646 6.1057 6.1686 6.1108 6.1063 6.1306 6.0997 6.0652 6.2917 5.6554 6.2886 6.0424 0.9882 0.9195 0.9286 0.9089 0.9230 0.9445 0.9096 0.9248 0.9419 0.9292 0.8815 0.8936 0.9523 0.9470 0.9208 0.9092 0.9186 0.8409 0.8216 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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