Orca 5.0.3 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 S O 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 1 2 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 5 210.18819999999994 AuxInfo=1/0/N:13,15,11,10,12,8,9,6,5,7,14,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30nSOO1NC3CC3C3C3C3CC3CC3CHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s7;s8;s1;s9s10;s11;s2s3s4;s4;s6;s6;s8;s9;s11;s11;s10;s12;s13;s13;s13;s4;s15;s15;s15;/rC:.3662,2.0488,.4249;.8531,-1.1672,.8713;1.6254,-.8644,-1.2372;3.0127,-.7868,.5556;-1.2983,-.1743,.6684;-.8294,1.0584,1.3769;-.4462,-1.2449,.4112;-2.6185,-.2848,.2395;-.8817,-2.3899,-.2322;-3.071,-1.4211,-.4165;-.5617,2.3538,-1.1033;-2.2029,-2.4775,-.6481;-1.7797,3.2366,-.9241;1.8277,-.9184,-.0411;4.1946,-.4326,-.1952;-1.6851,1.6765,1.6485;-.3118,.8132,2.306;-3.2997,.5366,.4249;-.1981,-3.2131,-.3967;.1572,2.825,-1.7755;-.8288,1.3966,-1.5547;-4.1016,-1.4817,-.7398;-2.5477,-3.3709,-1.1516;-2.2707,3.3975,-1.8855;-2.5142,2.7876,-.2552;-1.5063,4.2107,-.5191;3.0517,-.7427,1.5616;5.0507,-.493,.4702;4.143,.5816,-.5943;4.3615,-1.1236,-1.0193; 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 902 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 120 Dim 686 ENuc 1149.2123903312 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 6.084e-06 Time for diagonalization 0.180 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.212 sec Total time needed 0.397 sec 16 8 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 1 210.18819999999994 AuxInfo=1/0/N:13,15,11,10,12,8,9,6,5,7,14,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30nSOO1NC3CC3C3C3C3CC3CC3CHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s7;s8;s1;s9s10;s11;s2s3s4;s4;s6;s6;s8;s9;s11;s11;s10;s12;s13;s13;s13;s4;s15;s15;s15;/rC:.3662,2.0488,.4249;.8531,-1.1672,.8713;1.6254,-.8644,-1.2372;3.0127,-.7868,.5556;-1.2983,-.1743,.6684;-.8294,1.0584,1.3769;-.4462,-1.2449,.4112;-2.6185,-.2848,.2395;-.8817,-2.3898,-.2322;-3.071,-1.4211,-.4165;-.5617,2.3538,-1.1033;-2.2029,-2.4775,-.6481;-1.7797,3.2366,-.9241;1.8277,-.9184,-.0411;4.1946,-.4326,-.1952;-1.6851,1.6765,1.6485;-.3118,.8132,2.306;-3.2997,.5366,.4249;-.1981,-3.2131,-.3967;.1572,2.825,-1.7755;-.8288,1.3966,-1.5547;-4.1016,-1.4817,-.7398;-2.5477,-3.3709,-1.1516;-2.2707,3.3975,-1.8855;-2.5142,2.7876,-.2552;-1.5063,4.2107,-.5191;3.0517,-.7427,1.5616;5.0507,-.493,.4702;4.143,.5816,-.5943;4.3615,-1.1236,-1.0193; 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" 210.18819999999994 AuxInfo=1/0/N:13,15,11,10,12,8,9,6,5,7,14,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30nSOO1NC3CC3C3C3C3CC3CC3CHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s7;s8;s1;s9s10;s11;s2s3s4;s4;s6;s6;s8;s9;s11;s11;s10;s12;s13;s13;s13;s4;s15;s15;s15;/rC:.3662,2.0488,.4249;.8531,-1.1672,.8713;1.6254,-.8644,-1.2372;3.0127,-.7868,.5556;-1.2983,-.1743,.6684;-.8294,1.0584,1.3769;-.4462,-1.2449,.4112;-2.6185,-.2848,.2395;-.8817,-2.3899,-.2322;-3.071,-1.4211,-.4165;-.5617,2.3538,-1.1033;-2.2029,-2.4775,-.6481;-1.7797,3.2366,-.9241;1.8277,-.9184,-.0411;4.1946,-.4326,-.1952;-1.6851,1.6765,1.6485;-.3118,.8132,2.306;-3.2997,.5366,.4249;-.1981,-3.2131,-.3967;.1572,2.825,-1.7755;-.8288,1.3966,-1.5547;-4.1016,-1.4817,-.7398;-2.5477,-3.3709,-1.1516;-2.2707,3.3975,-1.8855;-2.5142,2.7876,-.2552;-1.5063,4.2107,-.5191;3.0517,-.7427,1.5616;5.0507,-.493,.4702;4.143,.5816,-.5943;4.3615,-1.1236,-1.0193; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW 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! ( 0.0s) GEPOL surface points 1755 GEPOL Volume 1635.0467 GEPOL Surface-area 922.9793 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1031.70956078 1149.21239033 -2180.92195111 -3695.11879928 1514.19684817 -0.03206874 -2059.93287283 1028.22331205 2.00339056 59.999892474184 59.999892474184 119.999784948369 -80.627109484604 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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117.3601 117.6268 117.7733 118.0715 118.4191 118.7065 118.9021 119.0166 119.2509 119.4199 119.7083 119.9261 120.3712 120.6238 120.7040 120.8035 121.4221 121.8464 122.2251 122.6475 123.3061 123.4288 123.8163 124.1521 124.6808 124.9244 125.1648 125.8034 126.6162 127.5336 127.7608 128.1955 128.3915 128.8503 129.2240 129.7112 129.9068 130.1673 130.3392 130.4490 130.9170 131.2245 131.6155 132.0166 132.5955 133.0447 133.3203 133.6031 134.5424 135.0198 135.2150 135.5091 136.1757 136.2933 136.7793 136.8800 137.0966 137.5350 137.7201 138.0651 139.5113 139.8658 140.0122 141.0129 141.4499 142.1952 142.3726 143.1642 143.4525 143.8459 144.0961 144.6376 144.8527 145.5515 146.1083 146.1617 146.2997 146.8357 147.2002 147.6273 148.0618 148.2800 148.3730 148.5324 148.8504 149.0612 149.5472 149.7455 150.0633 150.6546 150.8559 150.9085 151.3330 151.4886 152.3637 152.9720 153.2493 153.5789 153.7903 154.0622 154.4308 154.8098 154.9861 155.9478 156.3555 157.3153 157.8339 158.2620 158.4951 159.2915 160.0721 161.2201 162.6055 163.9492 165.0706 166.8390 167.0550 168.9391 170.2090 171.8160 173.9642 175.8106 176.7138 178.4511 178.6980 180.7240 181.5519 184.7838 187.2183 187.3447 188.6794 189.1612 190.2194 191.4467 192.8761 194.0967 195.0893 196.6080 198.4249 199.4937 204.8019 207.2009 249.8938 257.6732 262.4737 540.4154 617.6989 631.6796 633.8442 634.6411 635.4897 636.7600 638.3981 645.2085 646.3416 646.6908 657.1708 899.8001 1199.4142 1211.7796 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 S O 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 -0.181587 -0.338345 -0.544414 -0.207913 -0.028811 -0.122473 0.200407 -0.143295 -0.173744 -0.169967 -0.100498 -0.151823 -0.254904 0.492759 -0.159464 0.122894 0.138878 0.154176 0.154051 0.118741 0.091969 0.161158 0.162434 0.096866 0.079133 0.081833 0.187839 0.115616 0.110248 0.108234 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 S O 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 16.1816 8.3383 8.5444 7.2079 6.0288 6.1225 5.7996 6.1433 6.1737 6.1700 6.1005 6.1518 6.2549 5.5072 6.1595 0.8771 0.8611 0.8458 0.8459 0.8813 0.9080 0.8388 0.8376 0.9031 0.9209 0.9182 0.8122 0.8844 0.8898 0.8918 16.0000 8.0000 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 -0.1816 -0.3383 -0.5444 -0.2079 -0.0288 -0.1225 0.2004 -0.1433 -0.1737 -0.1700 -0.1005 -0.1518 -0.2549 0.4928 -0.1595 0.1229 0.1389 0.1542 0.1541 0.1187 0.0920 0.1612 0.1624 0.0969 0.0791 0.0818 0.1878 0.1156 0.1102 0.1082 2.1564 2.0731 1.9491 3.1999 3.5909 3.8990 3.7724 3.8824 3.9945 3.9165 3.9425 3.8902 3.9302 4.2996 3.8994 1.0036 1.0026 0.9912 0.9976 0.9991 1.0138 0.9898 0.9876 1.0045 1.0046 1.0143 1.0057 0.9978 0.9917 0.9947 2.1564 2.0731 1.9491 3.1999 3.5909 3.8990 3.7724 3.8824 3.9945 3.9165 3.9425 3.8902 3.9302 4.2996 3.8994 1.0036 1.0026 0.9912 0.9976 0.9991 1.0138 0.9898 0.9876 1.0045 1.0046 1.0143 1.0057 0.9978 0.9917 0.9947 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 0.0000 0.9989 1.0070 0.8762 1.0888 1.7970 1.3223 0.9070 0.9593 0.8726 1.3478 1.3393 1.0223 0.9726 1.4422 1.4401 0.9829 1.4035 0.9792 1.4109 0.9838 0.9498 0.9717 0.9858 0.9789 0.9863 0.9863 0.9929 0.9806 0.9836 0.9829 0 5 0 10 1 6 1 13 2 13 3 13 3 14 3 26 4 5 4 6 4 7 5 15 5 16 6 8 7 9 7 17 8 11 8 18 9 11 9 21 10 12 10 19 10 20 11 22 12 23 12 24 12 25 14 27 14 28 14 29 -0.013828512 -1031.723389291240 -2.23922 2.10028 -0.13894 7.37070 -7.28760 0.08310 -3.38345 4.50623 1.12277 1.13438 2.88338