Orca 5.0.2 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 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 228.1835999999999 AuxInfo=1/0/N:11,12,15,16,13,14,7,9,10,8,6,5,4,2,3,1/E:(1,2)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:28nSO1O1O1NNCC3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s4s5;s8;s6s9;s7;s7;s9;s10;s13;s14s15;s7;s6;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:-.8998,-1.1773,-.189;-.6958,-1.3395,-1.6125;-1.9667,-1.9109,.449;-.0707,2.4872,-.0753;-1.0474,.4554,.1524;.4816,-1.4767,.6568;-2.4166,1.0454,.1983;.0616,1.2824,.0038;1.3961,.6506,.0096;1.5897,-.6888,.355;-3.1359,.7289,1.499;-3.2408,.7239,-1.0389;2.5124,1.4437,-.2674;2.8721,-1.2185,.4412;3.7865,.9207,-.1885;3.962,-.4117,.1755;-2.2235,2.1142,.1866;.6458,-2.4608,.8577;-2.5,.9276,2.3609;-4.0067,1.3795,1.5756;-3.4894,-.2974,1.5552;-3.5454,-.3207,-1.0941;-2.7103,.9853,-1.954;-4.1525,1.3196,-1.0064;2.3738,2.4809,-.5391;3.005,-2.2581,.7124;4.6426,1.5443,-.4048;4.9581,-.8281,.2435; 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 918 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 126 Dim 675 ENuc 1338.6757998636 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 7.085e-06 Time for diagonalization 0.153 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.081 sec Total time needed 0.237 sec 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 228.1835999999999 AuxInfo=1/0/N:11,12,15,16,13,14,7,9,10,8,6,5,4,2,3,1/E:(1,2)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:28nSO1O1O1NNCC3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s4s5;s8;s6s9;s7;s7;s9;s10;s13;s14s15;s7;s6;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:-.8998,-1.1773,-.189;-.6958,-1.3395,-1.6125;-1.9667,-1.9109,.449;-.0707,2.4872,-.0753;-1.0474,.4554,.1524;.4816,-1.4767,.6568;-2.4166,1.0454,.1983;.0616,1.2824,.0038;1.3961,.6506,.0096;1.5897,-.6888,.355;-3.1359,.7289,1.499;-3.2408,.7239,-1.0389;2.5124,1.4437,-.2674;2.8721,-1.2185,.4412;3.7865,.9207,-.1885;3.962,-.4117,.1755;-2.2235,2.1142,.1866;.6458,-2.4608,.8577;-2.5,.9276,2.3609;-4.0067,1.3795,1.5756;-3.4894,-.2974,1.5552;-3.5454,-.3207,-1.0941;-2.7103,.9853,-1.954;-4.1525,1.3196,-1.0064;2.3738,2.4809,-.5391;3.005,-2.2581,.7124;4.6426,1.5443,-.4048;4.9581,-.8281,.2435; 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" 228.1835999999999 AuxInfo=1/0/N:11,12,15,16,13,14,7,9,10,8,6,5,4,2,3,1/E:(1,2)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:28nSO1O1O1NNCC3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s4s5;s8;s6s9;s7;s7;s9;s10;s13;s14s15;s7;s6;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:-.8998,-1.1773,-.189;-.6958,-1.3395,-1.6125;-1.9667,-1.9109,.449;-.0707,2.4872,-.0753;-1.0474,.4554,.1524;.4816,-1.4767,.6568;-2.4166,1.0454,.1983;.0616,1.2824,.0038;1.3961,.6506,.0096;1.5897,-.6888,.355;-3.1359,.7289,1.499;-3.2408,.7239,-1.0389;2.5124,1.4437,-.2674;2.8721,-1.2185,.4412;3.7865,.9207,-.1885;3.962,-.4117,.1755;-2.2235,2.1142,.1866;.6458,-2.4608,.8577;-2.5,.9276,2.3609;-4.0067,1.3795,1.5756;-3.4894,-.2974,1.5552;-3.5454,-.3207,-1.0941;-2.7103,.9853,-1.954;-4.1525,1.3196,-1.0064;2.3738,2.4809,-.5391;3.005,-2.2581,.7124;4.6426,1.5443,-.4048;4.9581,-.8281,.2435; 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 1565 GEPOL Volume 1497.0713 GEPOL Surface-area 822.9399 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1121.76585569 1338.67579986 -2460.44165556 -4194.14232339 1733.70066783 -0.03281181 -2239.53011347 1117.76425778 2.00358000 63.000101697179 63.000101697179 126.000203394357 -87.322414796960 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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129.6857 129.7273 130.0863 130.3484 130.9340 131.4320 131.5069 131.9606 132.2266 132.3572 132.6132 133.0998 133.4290 134.1163 134.4907 134.9469 135.1329 135.8807 136.1459 136.9306 137.5274 138.1771 138.3618 138.6840 138.9664 140.0164 140.3261 140.7012 141.2134 141.5232 141.8942 142.0955 142.1773 142.4172 142.6993 142.7655 143.1695 143.2431 143.7648 143.9034 144.5035 144.7445 144.9404 145.1155 145.6902 146.0820 146.2946 146.4400 146.7952 147.0834 147.3452 147.9994 148.2901 148.3939 148.8387 148.9564 149.1064 149.3140 149.4180 149.6649 150.4503 151.2617 151.8247 152.0879 152.8125 152.9457 153.0225 153.2834 153.4475 154.1130 154.3007 154.5991 154.7418 155.0944 155.3147 155.9410 156.2220 156.4161 157.4370 157.5651 158.0927 159.1651 159.5901 159.7421 160.7114 161.2332 162.4274 164.6952 165.0038 167.9138 168.8307 169.8133 170.7748 172.2352 174.7858 174.9091 176.5128 176.7078 177.0742 178.3777 179.7896 181.9418 184.1537 184.9283 185.1149 185.8903 186.5253 188.2121 189.7958 190.7757 191.7878 193.3586 195.8019 196.2220 199.0180 210.8778 213.0464 215.2709 257.8980 264.2039 274.7010 619.5214 622.3642 632.2576 633.5033 635.0995 635.5378 636.5570 641.3662 646.0393 649.4339 657.4885 893.9291 898.6036 1191.1224 1199.1187 1200.2868 -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 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 0.851243 -0.481167 -0.486898 -0.481699 -0.083978 -0.146849 0.034721 0.409460 -0.082946 0.061471 -0.261090 -0.273752 -0.115996 -0.175164 -0.184385 -0.086354 0.083993 0.184933 0.101061 0.102220 0.093928 0.093757 0.110989 0.102833 0.145600 0.154410 0.163670 0.165990 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 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 15.1488 8.4812 8.4869 8.4817 7.0840 7.1468 5.9653 5.5905 6.0829 5.9385 6.2611 6.2738 6.1160 6.1752 6.1844 6.0864 0.9160 0.8151 0.8989 0.8978 0.9061 0.9062 0.8890 0.8972 0.8544 0.8456 0.8363 0.8340 16.0000 8.0000 8.0000 8.0000 7.0000 7.0000 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 0.8512 -0.4812 -0.4869 -0.4817 -0.0840 -0.1468 0.0347 0.4095 -0.0829 0.0615 -0.2611 -0.2738 -0.1160 -0.1752 -0.1844 -0.0864 0.0840 0.1849 0.1011 0.1022 0.0939 0.0938 0.1110 0.1028 0.1456 0.1544 0.1637 0.1660 5.9814 1.9907 1.9934 2.0308 3.1133 3.1685 3.8570 4.1246 3.6674 4.0063 3.9318 3.9168 3.9705 3.8939 3.9354 3.9013 1.0366 1.0142 1.0066 1.0023 1.0100 1.0139 1.0054 1.0044 1.0197 1.0031 0.9907 0.9861 5.9814 1.9907 1.9934 2.0308 3.1133 3.1685 3.8570 4.1246 3.6674 4.0063 3.9318 3.9168 3.9705 3.8939 3.9354 3.9013 1.0366 1.0142 1.0066 1.0023 1.0100 1.0139 1.0054 1.0044 1.0197 1.0031 0.9907 0.9861 -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 1.8521 1.8573 0.9837 1.0622 1.8789 0.8351 1.2059 1.0763 0.9339 0.9559 0.9599 0.9909 0.9733 1.3464 1.3440 1.3680 0.9942 0.9885 0.9822 0.9744 0.9939 0.9852 1.4870 0.9628 1.4531 0.9688 1.3694 0.9850 0.9739 0 1 0 2 0 4 0 5 3 7 4 6 4 7 5 9 5 17 6 10 6 11 6 16 7 8 8 9 8 12 9 13 10 18 10 19 10 20 11 21 11 22 11 23 12 14 12 24 13 15 13 25 14 15 14 26 15 27 -0.013850570 -1121.779706264480 -6.64201 8.15257 1.51057 4.59564 -5.36770 -0.77206 2.22586 -1.20953 1.01633 1.97758 5.02661