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 28 O O C C C C C C C C C H H H H H H H H H H H H H H H H H H 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 140.0951 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,1,2/CRV:9.3,11.1/rA:29nOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:-2.1376,-2.9337,-.3526;-3.7424,-1.5274,.2868;.2774,1.7828,.4473;1.4093,1.1171,-.3301;-1.0612,1.8516,-.3002;2.7093,1.0472,.4617;-2.0592,.7461,.0362;3.8602,.4244,-.3189;-1.5743,-.6523,-.3105;5.152,.3568,.4827;-2.6096,-1.7183,-.0837;.1368,1.2697,1.4054;.5987,2.7964,.7042;1.1206,.1075,-.638;1.5792,1.6763,-1.2566;-1.5492,2.8025,-.0745;-.8808,1.8638,-1.3806;2.9938,2.0558,.782;2.5434,.4742,1.3807;-2.9912,.9479,-.4974;-2.2996,.795,1.102;4.03,.9981,-1.2353;3.578,-.5829,-.6406;-.6855,-.9208,.2676;-1.2676,-.7046,-1.3608;5.4842,1.351,.7882;5.9599,-.094,-.0959;5.0269,-.2392,1.3889;-2.8298,-3.5976,-.2103; 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 737 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 88 Dim 593 ENuc 615.6598366237 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 5.867e-05 Time for diagonalization 0.119 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.059 sec Total time needed 0.180 sec 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 140.0951 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,1,2/CRV:9.3,11.1/rA:29nOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:-2.1376,-2.9337,-.3526;-3.7424,-1.5274,.2868;.2774,1.7828,.4473;1.4093,1.1171,-.3301;-1.0612,1.8516,-.3002;2.7093,1.0472,.4617;-2.0592,.7461,.0362;3.8602,.4244,-.3189;-1.5743,-.6523,-.3105;5.152,.3568,.4827;-2.6096,-1.7183,-.0837;.1368,1.2697,1.4054;.5987,2.7964,.7042;1.1206,.1075,-.638;1.5792,1.6763,-1.2566;-1.5492,2.8025,-.0745;-.8808,1.8638,-1.3806;2.9938,2.0558,.782;2.5434,.4742,1.3807;-2.9912,.9479,-.4974;-2.2996,.795,1.102;4.03,.9981,-1.2353;3.578,-.5829,-.6406;-.6855,-.9208,.2676;-1.2676,-.7046,-1.3608;5.4842,1.351,.7882;5.9599,-.094,-.0959;5.0269,-.2392,1.3889;-2.8298,-3.5976,-.2103; 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" 140.0951 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,1,2/CRV:9.3,11.1/rA:29nOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:-2.1376,-2.9337,-.3526;-3.7424,-1.5274,.2868;.2774,1.7828,.4473;1.4093,1.1171,-.3301;-1.0612,1.8516,-.3002;2.7093,1.0472,.4617;-2.0592,.7461,.0362;3.8602,.4244,-.3189;-1.5743,-.6523,-.3105;5.152,.3568,.4827;-2.6096,-1.7183,-.0837;.1368,1.2697,1.4054;.5987,2.7964,.7042;1.1206,.1075,-.638;1.5792,1.6763,-1.2566;-1.5492,2.8025,-.0745;-.8808,1.8638,-1.3806;2.9938,2.0558,.782;2.5434,.4742,1.3807;-2.9912,.9479,-.4974;-2.2996,.795,1.102;4.03,.9981,-1.2353;3.578,-.5829,-.6406;-.6855,-.9208,.2676;-1.2676,-.7046,-1.3608;5.4842,1.351,.7882;5.9599,-.094,-.0959;5.0269,-.2392,1.3889;-2.8298,-3.5976,-.2103; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.6280 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 1808 GEPOL Volume 1232.0395 GEPOL Surface-area 789.9909 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -504.35661002 615.65983662 -1120.01644665 -1904.12893045 784.11248381 -0.01745441 -1006.29785305 501.94124302 2.00481205 43.999937911002 43.999937911002 87.999875822003 -49.758601809696 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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109.3125 109.4772 109.5537 109.6868 110.0572 110.4678 110.9628 111.0779 111.1772 111.6348 111.8030 112.2101 112.3240 112.9201 112.9570 113.0700 113.1855 113.4913 113.7706 114.0409 114.2555 114.5235 114.6144 115.0943 115.1059 115.4278 115.5921 115.7795 115.9858 116.2919 116.3586 116.7497 116.9352 117.2814 117.6083 117.7840 118.2201 118.4221 118.9685 118.9797 119.1653 119.5095 119.8677 120.0779 120.4045 120.7162 120.8030 120.9242 121.2568 121.5759 121.7090 122.0517 122.1818 122.3824 122.7445 123.6588 123.9168 124.4355 125.0560 125.2553 125.6621 125.8947 126.3487 126.4588 127.4635 128.0429 128.3124 128.6286 128.6641 129.0976 129.5140 130.1833 130.3864 130.9006 131.0873 131.7045 131.8876 132.2535 132.8763 133.6050 134.0419 134.2825 134.7268 134.9181 135.6754 136.1110 136.1619 136.2524 136.7895 137.0899 137.4567 137.7230 137.7860 138.2740 138.4811 139.1302 139.3129 139.9903 140.4085 140.8808 141.0984 141.3612 141.7026 142.1085 142.5985 143.4218 143.8601 144.1522 145.0354 145.5848 145.8290 146.0825 147.3154 148.1940 148.2777 148.8908 149.2417 150.0395 150.3018 150.9848 151.0434 151.1989 151.4206 152.1342 152.3989 152.4549 152.8753 153.1887 153.2597 153.4934 154.0153 154.0912 154.2003 154.6218 154.8285 155.0998 155.2341 155.4442 156.1340 156.5511 156.7945 157.1981 157.5211 158.0022 158.5500 158.6638 159.0577 159.3188 160.2884 160.5954 161.2922 161.5503 162.4154 166.0064 166.3542 171.6342 175.2300 175.4474 178.0791 178.8150 180.4787 181.7674 184.3224 185.7332 189.3780 189.5405 192.6033 195.9612 201.0874 205.7860 206.8670 635.2966 636.9358 638.1734 638.7783 640.3056 641.2172 642.1533 643.3243 645.9862 1196.2041 1198.2214 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 O O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.306704 -0.450889 -0.123801 -0.133200 -0.152931 -0.103951 -0.105888 -0.077832 -0.145612 -0.279165 0.401423 0.065304 0.078830 0.063441 0.060944 0.085391 0.065725 0.056202 0.055252 0.070113 0.068651 0.053236 0.054102 0.099697 0.105416 0.077016 0.089646 0.076832 0.252753 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 O O C C C C C C C C C H H H H H H H H H H H H H H H H H H 8.3067 8.4509 6.1238 6.1332 6.1529 6.1040 6.1059 6.0778 6.1456 6.2792 5.5986 0.9347 0.9212 0.9366 0.9391 0.9146 0.9343 0.9438 0.9447 0.9299 0.9313 0.9468 0.9459 0.9003 0.8946 0.9230 0.9104 0.9232 0.7472 8.0000 8.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.3067 -0.4509 -0.1238 -0.1332 -0.1529 -0.1040 -0.1059 -0.0778 -0.1456 -0.2792 0.4014 0.0653 0.0788 0.0634 0.0609 0.0854 0.0657 0.0562 0.0553 0.0701 0.0687 0.0532 0.0541 0.0997 0.1054 0.0770 0.0896 0.0768 0.2528 2.1760 2.0404 3.8491 3.8832 3.9177 3.8729 3.9020 3.8755 3.8141 3.9482 4.2449 1.0066 1.0058 1.0072 1.0116 1.0036 1.0095 1.0097 1.0099 1.0213 1.0147 1.0075 1.0069 1.0153 1.0108 1.0010 1.0042 1.0009 0.9977 2.1760 2.0404 3.8491 3.8832 3.9177 3.8729 3.9020 3.8755 3.8141 3.9482 4.2449 1.0066 1.0058 1.0072 1.0116 1.0036 1.0095 1.0097 1.0099 1.0213 1.0147 1.0075 1.0069 1.0153 1.0108 1.0010 1.0042 1.0009 0.9977 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 1.2431 0.9324 1.9608 0.9333 0.9067 1.0080 1.0033 0.9351 1.0126 1.0009 0.9476 1.0100 1.0159 0.9430 1.0049 1.0029 0.9292 1.0020 1.0035 0.9419 1.0029 1.0035 0.9775 0.9732 0.9655 0.9958 1.0005 0.9958 0 10 0 28 1 10 2 3 2 4 2 11 2 12 3 5 3 13 3 14 4 6 4 15 4 16 5 7 5 17 5 18 6 8 6 19 6 20 7 9 7 21 7 22 8 10 8 23 8 24 9 25 9 26 9 27 -0.009761647 -504.366371668743 19.19576 -18.32365 0.87211 10.33507 -10.53131 -0.19623 0.35939 -0.68542 -0.32603 0.95152 2.41856