Orca 5.0.2 RELEASE 1 2 3 4 5 11s10p8d2f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p3d2f 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 I O O N C C C C C C C C H H H H H H H H H H H H 1 2 2 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 1 I ECP Def2-ECP 0 I 1 268.99556999999993 AuxInfo=1/0/N:8,6,5,11,12,7,10,9,1,4,3,2/CRV:4.2,5.2,8.3,11.1/rA:24nIOO1NCCCCC3CC2C2HHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s3s4;s2;s10;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s10;s10;/rC:2.8517,.3813,-.0168;-2.1622,2.0519,-.6264;-2.1496,.9105,1.3161;-3.5463,.3449,-.3956;-3.5115,-2.1227,-.5845;-1.9968,-2.2965,-.5276;-4.0559,-.8978,.1445;-1.4516,-2.6076,.8593;-2.5866,1.0694,.1945;-1.0852,2.8467,-.149;.1585,2.0904,-.0857;1.1855,1.4627,-.0684;-3.8304,-2.0732,-1.6303;-4.0008,-3.0061,-.1624;-1.5043,-1.4043,-.9262;-1.7218,-3.1089,-1.2054;-3.8247,-.934,1.2078;-5.1447,-.8875,.0657;-.3682,-2.7348,.8315;-1.6612,-1.8143,1.5771;-1.8792,-3.5314,1.2549;-3.7653,.5521,-1.359;-.9874,3.663,-.8652;-1.3126,3.2891,.8236; 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 729 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 108 Dim 559 ENuc 840.5529096987 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 1.066e-05 Time for diagonalization 0.103 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.052 sec Total time needed 0.157 sec 53 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 268.99556999999993 AuxInfo=1/0/N:8,6,5,11,12,7,10,9,1,4,3,2/CRV:4.2,5.2,8.3,11.1/rA:24nIOO1NCCCCC3CC2C2HHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s3s4;s2;s10;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s10;s10;/rC:2.8517,.3813,-.0168;-2.1622,2.0519,-.6264;-2.1496,.9105,1.3161;-3.5463,.3449,-.3956;-3.5115,-2.1227,-.5845;-1.9968,-2.2965,-.5276;-4.0559,-.8978,.1445;-1.4516,-2.6076,.8593;-2.5866,1.0694,.1945;-1.0852,2.8467,-.149;.1585,2.0904,-.0857;1.1855,1.4627,-.0684;-3.8304,-2.0732,-1.6303;-4.0008,-3.0061,-.1624;-1.5043,-1.4043,-.9262;-1.7218,-3.1089,-1.2054;-3.8247,-.934,1.2078;-5.1447,-.8875,.0657;-.3682,-2.7348,.8315;-1.6612,-1.8143,1.5771;-1.8792,-3.5314,1.2549;-3.7653,.5521,-1.359;-.9874,3.663,-.8652;-1.3126,3.2891,.8236; 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 "1-OCTANOL" 268.99556999999993 AuxInfo=1/0/N:8,6,5,11,12,7,10,9,1,4,3,2/CRV:4.2,5.2,8.3,11.1/rA:24nIOO1NCCCCC3CC2C2HHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s3s4;s2;s10;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s10;s10;/rC:2.8517,.3813,-.0168;-2.1622,2.0519,-.6264;-2.1496,.9105,1.3161;-3.5463,.3449,-.3956;-3.5115,-2.1227,-.5845;-1.9968,-2.2965,-.5276;-4.0559,-.8978,.1445;-1.4516,-2.6076,.8593;-2.5866,1.0694,.1945;-1.0852,2.8467,-.149;.1585,2.0904,-.0857;1.1855,1.4627,-.0684;-3.8304,-2.0732,-1.6303;-4.0008,-3.0061,-.1624;-1.5043,-1.4043,-.9262;-1.7218,-3.1089,-1.2054;-3.8247,-.934,1.2078;-5.1447,-.8875,.0657;-.3682,-2.7348,.8315;-1.6612,-1.8143,1.5771;-1.8792,-3.5314,1.2549;-3.7653,.5521,-1.359;-.9874,3.663,-.8652;-1.3126,3.2891,.8236; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM I O N C H 1.9800 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1504 GEPOL Volume 1327.2164 GEPOL Surface-area 836.0628 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -815.08307301 840.55290970 -1655.63598271 -2891.13709585 1235.50111314 -0.02410141 -1443.68434491 628.60127190 2.29666151 53.999978891625 53.999978891625 107.999957783250 -65.066814279596 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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127.3842 128.1310 128.4133 128.7267 129.8124 130.3183 130.5672 131.0394 131.4498 132.1633 132.4156 133.2052 133.7651 134.2344 134.6730 135.2841 135.3805 135.5425 136.6377 137.0083 137.8308 138.5786 138.6928 139.1618 139.6082 139.7875 140.3737 140.9232 141.7551 142.4543 142.6995 143.0490 143.7132 144.5138 144.7412 145.3501 145.5857 146.2030 146.7876 147.1770 148.2210 148.9578 149.1373 149.3102 149.6994 150.2233 150.7800 151.1188 151.3774 151.8211 152.0600 152.5264 152.8764 153.1687 153.5852 153.7100 154.2704 154.6109 155.1189 156.0347 156.2759 156.6234 157.4557 157.6121 157.8704 159.3744 159.4870 159.8681 160.0495 161.1863 162.4008 164.5325 167.3344 168.2823 169.1429 172.7440 174.6409 177.3298 178.4855 178.7864 181.2923 182.1804 186.0431 186.1217 188.6307 192.7620 194.0286 195.8420 199.1850 205.8742 206.5747 619.8632 638.2786 639.4713 640.0635 642.8529 644.0779 646.2812 646.7071 901.6769 945.9517 946.3832 959.3403 1172.6680 1198.2503 1207.6199 3255.3481 -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 I O O N C C C C C C C C H H H H H H H H H H H H 0.291878 -0.318328 -0.518602 -0.226367 -0.111582 -0.110853 -0.050448 -0.267246 0.502139 0.006863 -0.351684 -0.016291 0.077018 0.065692 0.056839 0.076204 0.099398 0.106282 0.089845 0.075950 0.080001 0.170828 0.132701 0.139761 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 I O O N C C C C C C C C H H H H H H H H H H H H 24.7081 8.3183 8.5186 7.2264 6.1116 6.1109 6.0504 6.2672 5.4979 5.9931 6.3517 6.0163 0.9230 0.9343 0.9432 0.9238 0.9006 0.8937 0.9102 0.9241 0.9200 0.8292 0.8673 0.8602 25.0000 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 1.0000 1.0000 0.2919 -0.3183 -0.5186 -0.2264 -0.1116 -0.1109 -0.0504 -0.2672 0.5021 0.0069 -0.3517 -0.0163 0.0770 0.0657 0.0568 0.0762 0.0994 0.1063 0.0898 0.0759 0.0800 0.1708 0.1327 0.1398 1.2204 2.0703 1.9811 3.1847 3.8832 3.8819 3.8696 3.9211 4.3087 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