Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 F N N N N N C C C C 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 H H H H H H H 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 281.2031031999998 AuxInfo=1/0/N:18,12,22,16,14,13,9,15,7,21,11,10,8,19,20,17,1,6,2,5,3,4/CRV:4.3,5.3,6.3,8.3,11.3,12.3,14.3,15.3,16.3,20.2,21.2,22.2/rA:42nFNN2N2N2NCCCC3C3CC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s7;s8;s9s10;s7;s10;s11;s13;s14s15;s2s3s4;s15;s3s5;s4s5s6;s1s19;s21;s7;s8;s9;s9;s12;s12;s12;s2;s13;s14;s18;s18;s18;s21;s22;s22;s22;s6;s6;s16;/rC:5.5272,-1.196,-.0454;-.1085,-.1769,.5099;2.0298,-.8992,.1931;1.4241,1.3341,-.3022;3.6508,.5935,-.6432;3.0287,2.7415,-1.1091;-1.5773,1.2823,1.9351;-1.2176,.7399,.5333;-3.0744,1.6147,1.8279;-2.5114,.1148,.0752;-3.5722,.625,.8141;-.7098,2.4339,2.4035;-2.7179,-.813,-.931;-4.8629,.2041,.5406;-4.013,-1.2514,-1.2119;-5.0722,-.73,-.468;1.1404,.1065,.1186;-4.2588,-2.2872,-2.2699;3.2473,-.5795,-.2006;2.6871,1.5287,-.6736;4.2443,-1.7094,-.1856;4.1632,-2.5186,-1.4614;-1.4726,.4452,2.6353;-.9654,1.576,-.1253;-3.2134,2.6384,1.4615;-3.5891,1.5501,2.7882;-.7691,3.2788,1.714;.3388,2.1446,2.4855;-1.024,2.7871,3.3873;-.2582,-1.1073,.8715;-1.8808,-1.2043,-1.5;-5.7044,.5883,1.1052;-5.2331,-2.1579,-2.7418;-3.5007,-2.2504,-3.0524;-4.2376,-3.2951,-1.8487;4.0435,-2.3455,.6795;4.8855,-3.3352,-1.4454;4.3568,-1.8975,-2.3371;3.1701,-2.9547,-1.5664;3.9774,2.9353,-1.3791;2.3506,3.4832,-1.1376;-6.0817,-1.0641,-.6791; 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 1298 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 962 ENuc 1766.1712152790 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 5.200e-06 Time for diagonalization 0.390 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.213 sec Total time needed 0.607 sec 9 7 7 7 7 7 6 6 6 6 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 1 1 1 1 1 1 1 281.2031031999998 AuxInfo=1/0/N:18,12,22,16,14,13,9,15,7,21,11,10,8,19,20,17,1,6,2,5,3,4/CRV:4.3,5.3,6.3,8.3,11.3,12.3,14.3,15.3,16.3,20.2,21.2,22.2/rA:42nFNN2N2N2NCCCC3C3CC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s7;s8;s9s10;s7;s10;s11;s13;s14s15;s2s3s4;s15;s3s5;s4s5s6;s1s19;s21;s7;s8;s9;s9;s12;s12;s12;s2;s13;s14;s18;s18;s18;s21;s22;s22;s22;s6;s6;s16;/rC:5.5272,-1.196,-.0454;-.1085,-.1769,.5099;2.0298,-.8992,.1931;1.4241,1.3341,-.3022;3.6508,.5935,-.6432;3.0287,2.7415,-1.1091;-1.5773,1.2823,1.9351;-1.2176,.7399,.5333;-3.0744,1.6147,1.8279;-2.5114,.1148,.0752;-3.5722,.625,.8141;-.7098,2.4339,2.4035;-2.7179,-.813,-.931;-4.8629,.2041,.5406;-4.013,-1.2514,-1.2119;-5.0722,-.73,-.468;1.1404,.1065,.1186;-4.2588,-2.2872,-2.2699;3.2473,-.5795,-.2006;2.6871,1.5287,-.6736;4.2443,-1.7094,-.1856;4.1632,-2.5186,-1.4614;-1.4726,.4452,2.6353;-.9654,1.576,-.1253;-3.2134,2.6384,1.4615;-3.5891,1.5501,2.7882;-.7691,3.2788,1.714;.3388,2.1446,2.4855;-1.024,2.7871,3.3873;-.2582,-1.1073,.8715;-1.8808,-1.2043,-1.5;-5.7044,.5883,1.1052;-5.2331,-2.1579,-2.7418;-3.5007,-2.2504,-3.0524;-4.2376,-3.2951,-1.8487;4.0435,-2.3455,.6795;4.8855,-3.3352,-1.4454;4.3568,-1.8975,-2.3371;3.1701,-2.9547,-1.5664;3.9774,2.9353,-1.3791;2.3506,3.4832,-1.1376;-6.0817,-1.0641,-.6791; 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" 281.2031031999998 AuxInfo=1/0/N:18,12,22,16,14,13,9,15,7,21,11,10,8,19,20,17,1,6,2,5,3,4/CRV:4.3,5.3,6.3,8.3,11.3,12.3,14.3,15.3,16.3,20.2,21.2,22.2/rA:42nFNN2N2N2NCCCC3C3CC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s7;s8;s9s10;s7;s10;s11;s13;s14s15;s2s3s4;s15;s3s5;s4s5s6;s1s19;s21;s7;s8;s9;s9;s12;s12;s12;s2;s13;s14;s18;s18;s18;s21;s22;s22;s22;s6;s6;s16;/rC:5.5272,-1.196,-.0454;-.1085,-.1769,.5099;2.0298,-.8992,.1931;1.4241,1.3341,-.3022;3.6508,.5935,-.6432;3.0287,2.7415,-1.1091;-1.5773,1.2823,1.9351;-1.2176,.7399,.5333;-3.0744,1.6147,1.8279;-2.5114,.1148,.0752;-3.5722,.625,.8141;-.7098,2.4339,2.4035;-2.7179,-.813,-.931;-4.8629,.2041,.5406;-4.013,-1.2514,-1.2119;-5.0722,-.73,-.468;1.1404,.1065,.1186;-4.2588,-2.2872,-2.2699;3.2473,-.5795,-.2006;2.6871,1.5287,-.6736;4.2443,-1.7094,-.1856;4.1632,-2.5186,-1.4614;-1.4726,.4452,2.6353;-.9654,1.576,-.1253;-3.2134,2.6384,1.4615;-3.5891,1.5501,2.7882;-.7691,3.2788,1.714;.3388,2.1446,2.4855;-1.024,2.7871,3.3873;-.2582,-1.1073,.8715;-1.8808,-1.2043,-1.5;-5.7044,.5883,1.1052;-5.2331,-2.1579,-2.7418;-3.5007,-2.2504,-3.0524;-4.2376,-3.2951,-1.8487;4.0435,-2.3455,.6795;4.8855,-3.3352,-1.4454;4.3568,-1.8975,-2.3371;3.1701,-2.9547,-1.5664;3.9774,2.9353,-1.3791;2.3506,3.4832,-1.1376;-6.0817,-1.0641,-.6791; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM F N C H 1.7300 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 2396 GEPOL Volume 2113.0295 GEPOL Surface-area 1203.6349 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.6s -995.54515017 1766.17121528 -2761.71636545 -4862.93962463 2101.22325918 -0.02821183 -1986.75933668 991.21418651 2.00436935 79.999929802436 79.999929802436 159.999859604872 -96.218614508789 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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12.9985 13.0193 13.0899 13.2665 13.3373 13.4178 13.5569 13.6797 13.8103 13.9206 13.9829 14.0629 14.1539 14.1953 14.3388 14.4183 14.4966 14.6379 14.6634 14.7918 14.8661 14.9314 15.0497 15.1796 15.2820 15.3316 15.4278 15.5971 15.7047 15.7218 15.7505 15.8041 16.0036 16.0890 16.2836 16.5436 16.6491 16.8822 16.9964 17.0928 17.3367 17.4871 17.6001 17.6334 17.7823 17.8787 18.1698 18.4215 18.6507 18.8310 18.9434 19.1259 19.2158 19.4544 19.5396 19.6687 19.8306 20.0333 20.0967 20.3634 20.5124 20.5443 20.7734 20.9649 21.0186 21.1284 21.2121 21.3837 21.7297 21.9283 22.1046 22.1695 22.2915 22.4410 22.6204 22.8472 23.0118 23.1690 23.3160 23.4862 23.7601 24.0711 24.2545 24.3825 24.6241 24.9057 24.9463 24.9824 25.0668 25.2187 25.5409 25.6460 25.8762 25.9713 26.1463 26.2253 26.6033 26.7130 26.7765 26.7926 27.0196 27.3102 27.3974 27.6699 27.7173 27.7941 28.0899 28.1462 28.2541 28.3664 28.4462 28.4705 28.6975 28.8056 29.0987 29.3619 29.5846 29.6226 29.7655 30.0442 30.1227 30.3049 30.4304 30.7050 30.9136 31.0597 31.2635 31.6035 31.6674 31.7518 31.8735 31.9737 32.2671 32.4512 32.5868 32.9895 33.1611 33.2862 33.3908 33.6203 33.8188 34.0601 34.1517 34.3898 34.4538 34.5490 34.7266 34.9616 35.0821 35.3972 35.5243 35.6905 35.9258 36.1142 36.1963 36.4702 36.5757 36.7656 36.9707 37.1295 37.2622 37.4770 37.5563 37.8631 37.9656 38.2012 38.3636 38.5109 38.6615 38.7550 38.8707 39.2163 39.2902 39.4867 39.6774 39.8337 39.9235 40.1767 40.2423 40.3605 40.4992 40.7775 40.8416 40.9931 41.0558 41.2596 41.3265 41.4539 41.5802 41.7722 41.8098 42.0088 42.1124 42.3224 42.4132 42.6949 42.8627 42.9767 43.0976 43.2626 43.3410 43.5764 43.6196 43.6812 43.9010 43.9776 44.0677 44.1799 44.5428 44.7003 44.7783 45.0160 45.0521 45.3575 45.4117 45.6486 45.7275 45.9059 46.0667 46.2376 46.3669 46.5704 46.7306 46.8869 47.0607 47.1813 47.4222 47.5745 47.6158 47.8346 48.2176 48.2869 48.4721 48.5722 48.6683 49.0173 49.4278 49.5318 49.7726 50.1003 50.3619 50.5174 50.8376 51.1042 51.2825 51.5440 51.6618 51.9783 52.0567 52.3477 52.4259 53.0913 53.2125 53.5091 54.1733 54.8057 54.8840 55.0748 55.6440 56.2437 56.3388 56.6994 56.7463 57.2096 57.3481 57.6270 57.9043 58.3213 58.5493 58.6379 58.8873 59.1271 59.3776 59.8283 59.9888 60.3473 60.8912 61.0453 61.3581 61.4676 61.7777 61.9260 62.3243 62.4630 62.5367 62.8655 63.4072 63.4660 63.7588 63.8890 64.1606 64.2511 64.4397 65.1376 65.2667 65.3194 65.5452 66.0841 66.7886 66.9673 67.0870 67.3540 67.6564 67.8659 68.2532 68.5030 68.6557 68.9283 69.1129 69.6193 69.7883 70.3896 70.8380 71.0313 71.1155 71.4665 72.0170 72.1827 72.3818 72.7310 72.9823 73.0940 73.3848 73.7074 73.8722 74.2166 74.3212 74.8066 75.0797 75.3840 75.4794 75.8576 75.9433 76.3054 76.4847 76.8380 77.0194 77.2213 77.3510 77.6153 77.8323 77.9512 78.3047 78.3201 78.4985 78.5161 78.9708 79.1570 79.3593 79.5417 79.6157 79.7659 79.9565 80.0691 80.1784 80.4885 80.8242 80.8578 80.9830 81.1763 81.4615 81.7578 81.9802 82.1192 82.2407 82.3687 82.4919 82.6595 82.9686 83.1058 83.1306 83.2448 83.5943 83.6968 83.9058 84.0536 84.1181 84.1730 84.2261 84.4892 84.6021 84.7206 84.9644 84.9883 85.1552 85.2471 85.3858 85.4626 85.7093 85.9812 86.0097 86.1123 86.2733 86.3352 86.3708 86.6419 86.7101 87.0748 87.1444 87.3104 87.4870 87.7290 87.8429 87.9052 88.1555 88.2526 88.3161 88.4760 88.5706 88.6535 88.8330 89.1002 89.2366 89.3509 89.5948 89.8538 90.0042 90.1731 90.3982 90.5528 91.0108 91.0388 91.1747 91.3719 91.4688 91.7149 91.8653 91.9888 92.1295 92.3483 92.5387 92.8867 92.9416 93.0704 93.1241 93.4197 93.5467 93.6467 93.8312 93.9724 94.0767 94.3481 94.4851 94.5779 94.6752 94.7752 94.9897 95.0548 95.2878 95.4656 95.6656 95.7984 95.8705 96.1772 96.2845 96.3520 96.5784 96.8722 96.9637 97.2236 97.5346 97.7613 97.8609 98.1013 98.2706 98.5160 98.5929 98.7060 98.7610 98.9130 99.1114 99.2756 99.4487 99.6605 99.7496 99.8351 99.9303 100.1608 100.2429 100.4552 100.5391 100.9026 101.1124 101.1968 101.4763 101.6337 101.8605 101.9232 101.9962 102.2879 102.3643 102.6646 102.8536 103.0342 103.3218 103.6571 103.7653 104.1876 104.2398 104.4048 104.8169 104.8832 105.0278 105.1826 105.3069 105.5518 105.6127 105.8653 105.9948 106.2240 106.3855 106.5188 106.6415 106.8164 107.2467 107.3753 107.5898 107.6818 107.9765 108.2240 108.3029 108.4428 108.6090 108.6488 108.9503 109.0748 109.2379 109.2624 109.6756 109.7298 109.8376 109.9981 110.1502 110.3393 110.5136 110.6709 110.8841 110.9278 111.1159 111.3436 111.5230 111.6925 111.8741 112.1191 112.1997 112.2230 112.3354 112.4586 112.6891 112.7977 112.9474 113.1633 113.2651 113.4677 113.6865 113.9649 114.1006 114.1623 114.3194 114.4868 114.8893 115.0212 115.1950 115.2382 115.3428 115.5231 115.7125 115.9046 116.0515 116.2343 116.3615 116.7547 116.8140 117.0121 117.2870 117.4563 117.5996 117.9199 118.3817 118.4460 118.6125 118.9014 118.9735 119.1477 119.5546 119.5842 120.0221 120.1864 120.3249 120.6357 120.6868 120.8798 121.0376 121.1954 121.4006 121.6365 121.8530 122.1029 122.4096 122.4855 122.8222 122.9073 123.0318 123.4604 123.6637 124.0005 124.1978 124.3572 124.4913 124.9520 125.1191 125.2696 125.5895 125.8845 126.1918 126.4824 126.6676 127.0436 127.1981 127.3974 127.6299 128.3004 128.5100 128.6733 128.9587 129.5066 129.6874 129.9626 130.0715 130.1744 130.5775 130.8747 130.9258 131.2438 131.2629 131.6446 131.8213 132.0058 132.3158 132.5007 132.6950 133.0118 133.1134 133.3875 133.5438 133.7302 133.9208 134.2012 134.7094 134.8276 135.0631 135.2343 135.2779 135.7464 135.8231 136.1883 136.4997 136.5997 136.7997 137.2964 137.5062 137.6350 138.1378 138.6087 138.6690 138.9603 139.2756 139.3682 139.7166 139.9944 140.2414 140.3280 140.7586 140.9681 141.1856 141.4514 142.0520 142.2338 142.2382 142.4652 142.7400 142.9558 143.1032 143.4421 143.7738 144.2082 144.3627 144.5043 144.8010 144.9784 145.4105 145.5193 145.7132 145.8737 146.1922 146.4684 146.7974 146.8155 146.9206 147.1409 147.3036 147.5121 147.8726 148.1551 148.4042 148.6173 148.8100 149.2077 149.3505 149.7163 149.7814 149.9865 150.2202 150.3959 150.5322 151.1117 151.5218 151.6228 151.7777 152.0370 152.3891 152.4693 152.6824 152.8015 153.1958 153.5135 153.7417 153.8849 154.2258 154.5065 154.5379 155.1036 155.5344 155.7642 156.0823 156.6770 156.8428 157.0151 157.1994 157.4581 157.5078 157.8895 157.9893 158.1959 158.6643 158.9716 159.4190 159.6320 159.8997 160.0957 160.5776 160.6931 160.9827 162.4595 163.4489 163.8692 164.2865 164.8375 165.7294 167.3316 168.3065 168.5880 169.6977 172.1998 174.9286 176.7293 178.6827 180.9444 184.2580 185.5046 189.0499 190.4995 190.9669 193.4271 193.9031 195.0174 201.2728 201.4957 203.2940 232.0572 233.6363 244.8182 245.3401 248.4580 617.2457 628.0984 630.8758 633.8117 635.4452 636.7505 638.8897 639.1431 639.9131 641.1687 642.5629 644.4074 646.7227 647.0783 648.3113 660.2166 885.0758 886.6967 893.0291 903.6121 910.7707 1563.1297 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 29 30 31 32 33 34 35 36 37 38 39 40 41 F N N N N N C C C C 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 H H H H H H H 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0.21127 0.31016 0.52144 0.00384 -0.12952 -0.12568 1.65170 4.19829