Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 N N N C C C C C C C C C C C C H H H H H H H H H H H H H 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 186.14849999999996 AuxInfo=1/0/N:11,12,15,13,14,9,10,8,6,7,5,4,2,3,1/E:(1,2)(4,5)(6,7)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:28nNN2N2C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;s1s2s3;s1;s2;s3;s6s7;s5;s5;s6;s7;s9;s10;s13s14;s1;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:-.694,-.8828,.003;1.4207,-1.6873,.0129;1.0528,.6577,-.0096;.6396,-.5987,.0011;-1.82,-.0681,-.0009;2.7276,-1.485,.016;2.3728,.8607,-.0054;3.2613,-.1964,.0088;-3.0579,-.7243,.0332;-1.8076,1.3287,-.0392;3.6272,-2.6761,.0289;2.8378,2.2781,-.0304;-4.2421,-.0101,.0284;-3.0061,2.0311,-.0433;-4.2287,1.3793,-.0105;-.8877,-1.8734,.019;4.3302,-.0342,.0142;-3.0858,-1.8076,.0641;-.8741,1.8649,-.0649;3.0617,-3.605,.0338;4.2809,-2.6723,-.8444;4.2739,-2.6587,.9071;2.3399,2.8644,.742;3.9131,2.3523,.1154;2.5935,2.739,-.9893;-5.1818,-.5465,.0552;-2.9719,3.1128,-.0734;-5.1538,1.94,-.0146; 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 878 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 106 Dim 647 ENuc 910.9487930306 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 7.495e-06 Time for diagonalization 0.150 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.079 sec Total time needed 0.231 sec 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 186.14849999999996 AuxInfo=1/0/N:11,12,15,13,14,9,10,8,6,7,5,4,2,3,1/E:(1,2)(4,5)(6,7)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:28nNN2N2C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;s1s2s3;s1;s2;s3;s6s7;s5;s5;s6;s7;s9;s10;s13s14;s1;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:-.694,-.8828,.003;1.4207,-1.6873,.0129;1.0528,.6577,-.0096;.6396,-.5987,.0011;-1.82,-.0681,-.0009;2.7276,-1.485,.016;2.3728,.8607,-.0054;3.2613,-.1964,.0088;-3.0579,-.7243,.0332;-1.8076,1.3287,-.0392;3.6272,-2.6761,.0289;2.8378,2.2781,-.0304;-4.2421,-.0101,.0283;-3.0061,2.0311,-.0433;-4.2287,1.3793,-.0105;-.8877,-1.8734,.019;4.3302,-.0342,.0142;-3.0858,-1.8076,.0641;-.8741,1.8649,-.0649;3.0617,-3.605,.0338;4.2809,-2.6723,-.8444;4.2739,-2.6587,.9071;2.3399,2.8644,.742;3.9131,2.3523,.1154;2.5935,2.739,-.9893;-5.1818,-.5465,.0552;-2.9719,3.1128,-.0734;-5.1538,1.94,-.0146; 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" 186.14849999999996 AuxInfo=1/0/N:11,12,15,13,14,9,10,8,6,7,5,4,2,3,1/E:(1,2)(4,5)(6,7)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:28nNN2N2C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;s1s2s3;s1;s2;s3;s6s7;s5;s5;s6;s7;s9;s10;s13s14;s1;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:-.694,-.8828,.003;1.4207,-1.6873,.0129;1.0528,.6577,-.0096;.6396,-.5987,.0011;-1.82,-.0681,-.0009;2.7276,-1.485,.016;2.3728,.8607,-.0054;3.2613,-.1964,.0088;-3.0579,-.7243,.0332;-1.8076,1.3287,-.0392;3.6272,-2.6761,.0289;2.8378,2.2781,-.0304;-4.2421,-.0101,.0284;-3.0061,2.0311,-.0433;-4.2287,1.3793,-.0105;-.8877,-1.8734,.019;4.3302,-.0342,.0142;-3.0858,-1.8076,.0641;-.8741,1.8649,-.0649;3.0617,-3.605,.0338;4.2809,-2.6723,-.8444;4.2739,-2.6587,.9071;2.3399,2.8644,.742;3.9131,2.3523,.1154;2.5935,2.739,-.9893;-5.1818,-.5465,.0552;-2.9719,3.1128,-.0734;-5.1538,1.94,-.0146; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM N C H 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 1603 GEPOL Volume 1448.0889 GEPOL Surface-area 839.9340 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -629.44385837 910.94879303 -1540.39265140 -2658.82344635 1118.43079495 -0.01919534 -1256.09120468 626.64734631 2.00446266 52.999928378959 52.999928378959 105.999856757917 -62.438350599939 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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107.2103 107.2630 107.3825 107.9295 108.0299 108.2662 108.3858 108.5228 108.7328 109.1004 109.2546 109.4274 109.6220 109.7606 110.1186 110.7850 110.9131 111.2866 111.5001 111.6418 111.7600 112.3014 112.4857 112.6895 112.9201 113.1890 113.5523 113.7366 114.0615 114.2577 114.6392 114.8607 115.0675 115.1893 115.6091 115.9240 115.9815 116.4314 116.7131 117.0809 117.3971 117.5441 117.8252 118.2134 118.5640 118.6468 118.6859 118.9778 119.0865 119.3170 119.6710 119.9478 120.1728 120.3165 120.7194 121.3642 121.7651 122.5179 123.0599 123.4401 123.7075 123.8187 124.8397 125.0917 125.4137 125.7989 126.0427 126.4216 126.6552 127.5403 128.3225 128.7758 128.9018 129.0055 129.4852 130.3829 130.5771 130.7529 131.0905 131.2855 131.5049 131.8174 132.0232 132.2451 132.5524 132.8425 133.2116 133.2743 133.4827 133.7602 134.1866 134.3023 134.6935 135.6927 135.8354 136.3457 137.5256 137.6998 138.1384 138.3798 138.7549 138.9894 139.4081 139.8737 140.1718 140.7966 141.2424 141.7053 142.5669 142.8498 143.2139 143.5610 143.6619 143.9513 144.4321 144.6096 145.1084 145.5993 145.7027 145.8791 146.4878 146.8958 147.3682 147.7493 147.8748 148.2877 148.5709 149.0865 149.1720 149.3009 149.5371 150.0732 150.3755 150.8440 151.0014 151.2793 151.6646 152.1126 153.0223 153.2479 154.0571 154.6552 155.0690 155.4433 156.3758 156.6561 156.8929 157.5574 157.6972 157.9766 158.2724 159.1272 160.0017 160.5777 161.4973 162.6341 163.2533 166.1394 166.4939 168.3063 168.7383 169.1328 169.8544 173.3446 177.0512 179.2487 182.1931 188.8066 192.8965 621.1999 627.2658 632.8667 633.3058 634.6205 635.2676 637.3333 640.6442 644.7445 646.6025 648.5179 658.2016 887.9190 895.9444 908.6660 -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 N N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.134998 -0.423705 -0.427618 0.436814 0.206389 0.158160 0.169571 -0.211536 -0.241425 -0.260056 -0.237868 -0.245469 -0.120435 -0.146107 -0.212212 0.156492 0.140768 0.141433 0.161968 0.090843 0.108146 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