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:2.9855,1.2157,-1.1133;-1.9956,.5258,.7328;-2.0221,-.7851,-1.1013;-2.5905,-1.5921,.9487;-4.4953,-2.9863,.1824;-4.9132,-4.3813,-.2617;-3.0116,-2.9068,.5152;-6.4062,-4.4882,-.5293;-2.1979,-.642,.0913;-1.521,1.6094,-.0527;-.1165,1.4604,-.4088;1.0519,1.3639,-.6809;-4.729,-2.2623,-.6038;-5.0759,-2.6909,1.062;-4.6285,-5.1091,.5041;-4.3589,-4.6575,-1.1635;-2.4114,-3.2027,-.3454;-2.7719,-3.6082,1.3156;-6.9871,-4.2662,.368;-6.7234,-3.79,-1.3059;-6.682,-5.4912,-.8581;-2.7713,-1.3296,1.9056;-2.1281,1.7506,-.9495;-1.6476,2.4957,.5698; 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 783.5370519722 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 1.146e-05 Time for diagonalization 0.113 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.051 sec Total time needed 0.166 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:2.9855,1.2157,-1.1133;-1.9956,.5258,.7328;-2.0221,-.7851,-1.1013;-2.5905,-1.5921,.9487;-4.4953,-2.9863,.1824;-4.9132,-4.3813,-.2617;-3.0116,-2.9068,.5152;-6.4062,-4.4882,-.5293;-2.1979,-.642,.0913;-1.521,1.6094,-.0527;-.1165,1.4604,-.4088;1.0519,1.3639,-.6809;-4.729,-2.2623,-.6038;-5.0759,-2.6909,1.062;-4.6285,-5.1091,.5041;-4.3589,-4.6575,-1.1635;-2.4114,-3.2027,-.3454;-2.7719,-3.6082,1.3156;-6.9871,-4.2662,.368;-6.7234,-3.79,-1.3059;-6.682,-5.4912,-.8581;-2.7713,-1.3296,1.9056;-2.1281,1.7506,-.9495;-1.6476,2.4957,.5698; 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:2.9855,1.2157,-1.1133;-1.9956,.5258,.7328;-2.0221,-.7851,-1.1013;-2.5905,-1.5921,.9487;-4.4953,-2.9863,.1824;-4.9132,-4.3813,-.2617;-3.0116,-2.9068,.5152;-6.4062,-4.4882,-.5293;-2.1979,-.642,.0913;-1.521,1.6094,-.0527;-.1165,1.4604,-.4088;1.0519,1.3639,-.6809;-4.729,-2.2623,-.6038;-5.0759,-2.6909,1.062;-4.6285,-5.1091,.5041;-4.3589,-4.6575,-1.1635;-2.4114,-3.2027,-.3454;-2.7719,-3.6082,1.3156;-6.9871,-4.2662,.368;-6.7234,-3.79,-1.3059;-6.682,-5.4912,-.8581;-2.7713,-1.3296,1.9056;-2.1281,1.7506,-.9495;-1.6476,2.4957,.5698; 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 1529 GEPOL Volume 1331.9461 GEPOL Surface-area 844.0037 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -815.08473506 783.53705197 -1598.62178703 -2776.94984346 1178.32805643 -0.02488887 -1443.69952770 628.61479264 2.29663626 53.999998084718 53.999998084718 107.999996169437 -65.067260321529 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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127.5701 127.8234 128.5579 128.9203 129.9740 130.2508 130.6464 130.7443 131.1854 131.8303 132.5298 133.2749 133.9258 134.3296 134.6432 135.2372 135.5810 135.7773 136.5082 137.0671 137.7711 138.3121 138.6661 139.0529 139.6776 139.8258 140.0243 140.3058 140.6259 142.1556 142.6638 142.7885 144.2167 144.5605 144.7454 144.8993 145.7636 146.2042 146.9700 147.3672 148.0488 148.4255 148.8565 149.0176 149.5097 149.6638 150.7789 151.0626 151.6752 151.9175 152.4639 152.9916 153.1506 153.3732 153.5067 153.9252 154.2808 154.6550 154.8916 155.0611 155.7115 156.4265 157.4064 157.7438 157.9667 158.6260 158.9646 159.7545 160.0071 160.8572 162.3771 164.3966 167.4462 168.6742 168.8749 172.7730 174.4793 177.0267 177.8564 178.7552 180.9043 181.4580 185.9349 186.0468 188.0750 192.7293 193.9414 195.6560 198.9951 205.7066 206.5907 619.8480 637.6973 638.3182 640.1053 641.4263 644.1456 645.9855 646.3350 901.4594 945.8948 945.9178 959.3403 1172.6394 1197.4453 1207.5083 3255.3423 -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 0.289089 -0.320675 -0.528045 -0.236055 -0.101276 -0.091362 -0.024029 -0.271442 0.514410 0.001332 -0.356942 -0.002367 0.068324 0.060702 0.055510 0.061680 0.087862 0.100371 0.077591 0.079054 0.090285 0.175144 0.138901 0.131938 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 24.7109 8.3207 8.5280 7.2361 6.1013 6.0914 6.0240 6.2714 5.4856 5.9987 6.3569 6.0024 0.9317 0.9393 0.9445 0.9383 0.9121 0.8996 0.9224 0.9209 0.9097 0.8249 0.8611 0.8681 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 0.2891 -0.3207 -0.5280 -0.2361 -0.1013 -0.0914 -0.0240 -0.2714 0.5144 0.0013 -0.3569 -0.0024 0.0683 0.0607 0.0555 0.0617 0.0879 0.1004 0.0776 0.0791 0.0903 0.1751 0.1389 0.1319 1.2144 2.0776 1.9767 3.2027 3.8554 3.8886 3.8618 3.9433 4.2941 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