Orca 5.0.4 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S P O O O O O N C C C C C C C C C H H H H H H H H H H H H 1 2 3 3 3 3 3 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-2.3904,.3818,1.9152;-2.3394,.1174,.019;-1.1164,.8288,-.7756;-2.1919,-1.3754,-.5089;-3.5707,.6589,-.8266;4.6008,.0666,1.4797;5.0071,-.3735,-.5671;4.2496,-.0885,.3315;2.227,-.6427,-.9936;.1998,.5714,-.4702;2.8442,.0954,.0214;.8761,-.3854,-1.2063;.8302,1.294,.5292;2.1628,1.0387,.7798;2.8873,-1.6982,-1.8287;-2.9016,-2.4539,.1171;-4.2269,1.8919,-.5016;.3501,-.9397,-1.9728;.2987,2.0472,1.0931;2.6715,1.5963,1.5531;2.1259,-2.2834,-2.3403;3.5327,-1.2613,-2.59;3.4907,-2.3851,-1.2372;-3.9767,-2.3451,-.0211;-2.6734,-2.5063,1.181;-2.5668,-3.3662,-.3683;-5.0651,1.9834,-1.1865;-3.5569,2.7401,-.638;-4.5973,1.8796,.5227; 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 969 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 144 Dim 717 ENuc 1537.0362305606 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 5.913e-06 Time for diagonalization 0.187 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.096 sec Total time needed 0.286 sec 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-2.3904,.3818,1.9152;-2.3394,.1174,.019;-1.1164,.8288,-.7756;-2.1919,-1.3754,-.5089;-3.5707,.6589,-.8266;4.6008,.0666,1.4797;5.0071,-.3735,-.5671;4.2496,-.0885,.3315;2.227,-.6427,-.9936;.1998,.5714,-.4702;2.8442,.0954,.0214;.8761,-.3854,-1.2063;.8302,1.294,.5292;2.1628,1.0387,.7798;2.8873,-1.6982,-1.8287;-2.9016,-2.4539,.1171;-4.2269,1.8919,-.5016;.3501,-.9397,-1.9728;.2987,2.0472,1.0931;2.6715,1.5963,1.5531;2.1259,-2.2834,-2.3403;3.5327,-1.2613,-2.59;3.4907,-2.3851,-1.2372;-3.9767,-2.3451,-.0211;-2.6734,-2.5063,1.181;-2.5668,-3.3662,-.3683;-5.0651,1.9834,-1.1865;-3.5569,2.7401,-.638;-4.5973,1.8796,.5227; 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" 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-2.3904,.3818,1.9152;-2.3394,.1174,.019;-1.1164,.8288,-.7756;-2.1919,-1.3754,-.5089;-3.5707,.6589,-.8266;4.6008,.0666,1.4797;5.0071,-.3735,-.5671;4.2496,-.0885,.3315;2.227,-.6427,-.9936;.1998,.5714,-.4702;2.8442,.0954,.0214;.8761,-.3854,-1.2063;.8302,1.294,.5292;2.1628,1.0387,.7798;2.8873,-1.6982,-1.8287;-2.9016,-2.4539,.1171;-4.2269,1.8919,-.5016;.3501,-.9397,-1.9728;.2987,2.0472,1.0931;2.6715,1.5963,1.5531;2.1259,-2.2834,-2.3403;3.5327,-1.2613,-2.59;3.4907,-2.3851,-1.2372;-3.9767,-2.3451,-.0211;-2.6734,-2.5063,1.181;-2.5668,-3.3662,-.3683;-5.0651,1.9834,-1.1865;-3.5569,2.7401,-.638;-4.5973,1.8796,.5227; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 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 1738 GEPOL Volume 1774.4404 GEPOL Surface-area 1008.4158 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1520.71077585 1537.03623056 -3057.74700641 -5144.71181824 2086.96481184 -0.02635773 -3036.83456124 1516.12378540 2.00302547 72.000038316356 72.000038316356 144.000076632711 -108.017968206639 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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104.0973 104.1568 105.0872 105.6263 105.9175 106.1601 106.3633 106.4368 106.6851 107.0412 107.3589 107.6412 107.6977 107.8036 108.3247 108.7267 109.2746 109.4635 109.8248 110.4314 111.1750 111.3272 111.5701 111.7270 112.0688 112.3537 112.6046 112.6201 112.7229 113.2855 113.7008 114.0172 114.1003 114.2270 114.3072 115.0681 115.1884 115.9809 116.2316 116.3719 116.5929 116.9579 116.9768 117.1134 117.2173 117.4393 117.7379 118.3019 118.4390 118.4967 118.5973 119.3313 119.8738 120.2461 120.7958 121.2379 121.7281 122.8244 123.1680 124.0304 124.4112 124.8125 124.9446 125.5179 125.8577 126.1980 126.4020 126.8697 126.9265 127.4334 127.5481 128.0280 129.2043 129.7283 130.7351 130.9763 131.3614 131.4751 131.9002 132.4416 132.6989 132.8119 133.2362 133.6267 133.9015 134.2711 135.4867 136.4597 136.5205 136.6208 136.6960 137.2967 137.4877 137.9570 138.3293 138.7321 139.4359 139.6112 139.7580 140.4669 140.7413 141.1695 141.3758 141.7906 141.9389 142.3719 142.5433 142.7070 143.0291 143.2942 143.7961 144.0818 144.4874 145.2134 145.7065 145.7659 146.0152 146.2539 146.7120 146.9584 147.0259 147.1967 147.4298 147.5337 147.5812 147.8534 148.1702 148.3677 149.3915 149.6812 150.2071 150.5765 151.2469 151.2895 151.8861 152.0379 152.5890 153.1205 153.1887 153.3271 154.2503 154.3714 154.7400 155.0986 155.5542 155.9715 156.0912 156.4971 156.9627 158.2928 159.6924 160.3415 160.6847 161.0570 162.5796 162.7512 163.0639 163.5670 165.4448 166.5589 167.2134 167.6449 168.9372 170.1584 171.1106 171.9626 173.4508 175.3191 175.4744 176.5255 177.0942 178.0736 179.0662 179.2221 179.4649 181.5726 182.4543 183.0379 183.7871 184.6165 184.9692 186.5025 186.9271 186.9789 187.2524 188.7053 189.2456 189.5786 190.2561 190.3907 190.9634 191.0471 191.6936 194.7027 195.4096 196.3601 197.8806 198.4217 198.8297 201.2269 201.2909 202.7365 203.5099 204.2715 205.2418 215.9487 229.1081 231.8416 246.9212 247.0884 258.4397 442.2577 520.3968 617.3147 629.9506 632.5214 634.0245 636.9914 642.1068 642.1903 647.9071 655.4120 890.3845 1200.0112 1200.4845 1201.3814 1201.9530 1207.5820 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 S P O O O O O N C C C C C C C C C H H H H H H H H H H H H -0.446979 0.770965 -0.352897 -0.340466 -0.340309 -0.397609 -0.385334 0.545476 -0.057852 0.257257 0.068550 -0.111586 -0.171219 -0.115664 -0.216477 -0.115305 -0.112150 0.137256 0.153322 0.158119 0.098468 0.111787 0.117049 0.129836 0.112989 0.129627 0.131598 0.129703 0.111846 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 S P O O O O O N C C C C C C C C C H H H H H H H H H H H H 16.4470 14.2290 8.3529 8.3405 8.3403 8.3976 8.3853 6.4545 6.0579 5.7427 5.9315 6.1116 6.1712 6.1157 6.2165 6.1153 6.1121 0.8627 0.8467 0.8419 0.9015 0.8882 0.8830 0.8702 0.8870 0.8704 0.8684 0.8703 0.8882 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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