Orca 5.0.2 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 S P O O O O O N C C C C C C C C 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 6 6 6 6 6 6 6 6 6 6 253.1280609999999 AuxInfo=1/0/N:15,16,13,14,10,11,12,9,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,15.4,16.1/rA:26nS1P4OOOO1O1NC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s9;s9;s8;s10s12;s11s12;s4;s5;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:-2.1563,-.6306,2.031;-2.3287,-.0184,.2308;-1.0587,-.3414,-.7443;-3.4896,-.6209,-.6688;-2.5722,1.5426,.1156;5.1361,-.4716,-.5661;4.7933,1.0446,.8938;4.3994,.2329,.0868;.2626,-.1674,-.477;1.1384,-.9695,-1.2012;.7416,.7711,.4303;2.9721,.0953,-.1087;2.4993,-.8379,-1.0222;2.1054,.8991,.6162;-3.6885,-2.0348,-.8013;-2.7374,2.2156,-1.1466;.7511,-1.693,-1.9057;.0786,1.4186,.9864;3.172,-1.4633,-1.5904;2.4714,1.6302,1.322;-3.6734,-2.5267,.1713;-2.9249,-2.4714,-1.4443;-4.6653,-2.1709,-1.2566;-3.7204,2.0073,-1.5651;-1.9648,1.9307,-1.8598;-2.6519,3.2784,-.9395; 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 898 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 136 Dim 658 ENuc 1394.6686202785 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 7.907e-06 Time for diagonalization 0.151 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.077 sec Total time needed 0.230 sec 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 253.1280609999999 AuxInfo=1/0/N:15,16,13,14,10,11,12,9,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,15.4,16.1/rA:26nS1P4OOOO1O1NC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s9;s9;s8;s10s12;s11s12;s4;s5;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:-2.1563,-.6306,2.031;-2.3287,-.0184,.2308;-1.0587,-.3414,-.7443;-3.4896,-.6209,-.6688;-2.5722,1.5426,.1156;5.1361,-.4716,-.5661;4.7933,1.0446,.8938;4.3994,.2329,.0868;.2626,-.1674,-.477;1.1384,-.9695,-1.2012;.7416,.7711,.4303;2.9721,.0953,-.1088;2.4993,-.8379,-1.0222;2.1054,.8991,.6162;-3.6885,-2.0348,-.8013;-2.7374,2.2156,-1.1467;.7511,-1.693,-1.9057;.0786,1.4186,.9864;3.172,-1.4633,-1.5904;2.4714,1.6302,1.322;-3.6734,-2.5267,.1713;-2.9249,-2.4714,-1.4443;-4.6653,-2.1709,-1.2566;-3.7204,2.0073,-1.5651;-1.9648,1.9307,-1.8598;-2.6519,3.2784,-.9395; 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" 253.1280609999999 AuxInfo=1/0/N:15,16,13,14,10,11,12,9,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,15.4,16.1/rA:26nS1P4OOOO1O1NC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s9;s9;s8;s10s12;s11s12;s4;s5;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:-2.1563,-.6306,2.031;-2.3287,-.0184,.2308;-1.0587,-.3414,-.7443;-3.4896,-.6209,-.6688;-2.5722,1.5426,.1156;5.1361,-.4716,-.5661;4.7933,1.0446,.8938;4.3994,.2329,.0868;.2626,-.1674,-.477;1.1384,-.9695,-1.2012;.7416,.7711,.4303;2.9721,.0953,-.1087;2.4993,-.8379,-1.0222;2.1054,.8991,.6162;-3.6885,-2.0348,-.8013;-2.7374,2.2156,-1.1466;.7511,-1.693,-1.9057;.0786,1.4186,.9864;3.172,-1.4633,-1.5904;2.4714,1.6302,1.322;-3.6734,-2.5267,.1713;-2.9249,-2.4714,-1.4443;-4.6653,-2.1709,-1.2566;-3.7204,2.0073,-1.5651;-1.9648,1.9307,-1.8598;-2.6519,3.2784,-.9395; 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 1593 GEPOL Volume 1674.6117 GEPOL Surface-area 963.5143 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1481.39396686 1394.66862028 -2876.06258714 -4807.48215780 1931.41957066 -0.02940933 -2958.39989763 1477.00593077 2.00297090 68.000007504043 68.000007504043 136.000015008086 -103.839563568702 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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102.7221 103.3947 103.4968 104.2993 104.7552 105.2243 105.3936 105.7001 106.0734 106.0927 106.2361 106.4690 106.6039 106.8152 107.2406 107.3437 107.8728 108.5979 108.8017 109.0408 109.4131 110.1970 110.5127 110.9083 111.8474 112.0935 112.4464 112.6012 112.7668 113.1692 113.2747 113.8336 114.0273 114.0458 114.6715 115.3851 116.0190 116.4017 116.5295 116.6699 117.0482 117.4207 117.6410 117.9078 118.1489 118.3905 118.4096 118.6780 118.7680 119.0467 119.1701 120.3108 121.3027 121.6638 123.9225 124.6014 124.7150 125.2028 125.7073 125.9581 126.1526 126.3017 126.6305 127.0115 127.0788 128.3273 128.3830 128.5920 129.3198 130.5771 130.9328 131.0970 131.2902 131.9976 132.4332 132.6797 132.9613 133.6888 134.0367 135.2222 135.6645 136.6464 136.8064 137.0792 137.2024 137.2936 138.0525 138.3316 138.5788 138.9230 139.3198 139.5301 140.0724 140.7039 141.2950 141.3792 141.8148 141.8530 142.0621 142.1131 142.6126 143.2067 143.8024 143.9003 145.3601 145.5111 145.6221 146.3665 146.5097 147.0282 147.0908 147.2363 147.4289 147.6760 147.7514 147.9796 148.3290 148.5581 149.6146 149.6781 150.0632 151.0655 151.2166 152.4517 152.9371 153.1441 153.3304 153.7875 154.2955 154.7319 154.9011 155.2796 155.6694 156.3242 157.0597 157.5140 158.7728 160.4708 160.9158 161.5826 162.3386 163.0085 163.3734 163.8240 166.0621 166.5109 167.5262 167.9342 169.1828 171.8396 172.2208 172.4936 173.1269 173.4361 175.7137 176.0161 177.1558 177.6659 177.9431 178.1258 180.5378 180.7157 182.0499 183.5134 183.7426 185.0100 185.6572 186.4122 186.5607 187.6396 188.3760 188.9851 189.6063 189.8712 190.0761 190.4147 190.7195 191.5611 191.8263 193.1652 196.4432 197.0553 197.9953 198.5158 199.5402 201.0158 202.0736 203.3993 205.9815 206.7198 208.2878 216.4478 228.5378 232.1312 246.2808 247.1150 259.4632 444.4291 523.5408 619.8174 631.0950 632.9175 634.6549 636.9895 642.2507 642.5446 656.3403 890.4777 1199.6033 1201.1340 1202.3933 1204.1131 1208.9821 -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 S P O O O O O N C C C C C C C C H H H H H H H H H H -0.418158 0.718235 -0.310537 -0.335205 -0.340228 -0.400385 -0.400168 0.545536 0.265152 -0.158786 -0.113138 0.037505 -0.108397 -0.129014 -0.102573 -0.114845 0.156582 0.135277 0.164956 0.164119 0.104822 0.128184 0.129906 0.126576 0.125283 0.129301 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 S P O O O O O N C C C C C C C C H H H H H H H H H H 16.4182 14.2818 8.3105 8.3352 8.3402 8.4004 8.4002 6.4545 5.7348 6.1588 6.1131 5.9625 6.1084 6.1290 6.1026 6.1148 0.8434 0.8647 0.8350 0.8359 0.8952 0.8718 0.8701 0.8734 0.8747 0.8707 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.4182 0.7182 -0.3105 -0.3352 -0.3402 -0.4004 -0.4002 0.5455 0.2652 -0.1588 -0.1131 0.0375 -0.1084 -0.1290 -0.1026 -0.1148 0.1566 0.1353 0.1650 0.1641 0.1048 0.1282 0.1299 0.1266 0.1253 0.1293 2.0308 5.5113 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