Orca 6.0.1 RELEASE 1 2 3 4 11s6p2d1f 5s2p1d 11s6p2d1f 11s6p2d1f 5s3p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f 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 C H C H H C C C C H C H C H H C C C C H H C H H C H H H H H H O H O H N C H H H C H H H H 1 2 1 2 2 1 1 1 1 2 1 2 1 2 2 1 1 1 1 2 2 1 2 2 1 2 2 2 2 2 2 3 2 3 2 4 1 2 2 2 1 2 2 2 2 238.17669999999998 AuxInfo=1/0/N:37,41,25,19,22,7,8,9,11,17,18,3,6,13,1,16,36,34,32/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,17.4/rA:45nCHCHHC3C3C3C3HC3HC3HHCCCCHHCHHCHHHHHHOHOHN4CHHHCHHHH/rB:s1;s1;s3;s3;s1;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s1;s16;s16;s17;s17;s17;s18;s18;s18;s19s22;s19;s19;s22;s22;s25;s25;s16;s32;s13;s34;s3;s36;s37;s37;s37;s36;s41;s41;s41;s36;/rC:.8009,-.2878,-.4859;.9884,-.4575,-1.5494;1.6216,-1.3141,.2976;2.6526,-1.3468,-.0462;1.6188,-1.0991,1.3645;-.683,-.468,-.2414;-1.2131,-.6514,1.0407;-1.5696,-.4917,-1.315;-2.5688,-.8432,1.2441;-.5646,-.6224,1.9104;-2.9321,-.6736,-1.1296;-1.1918,-.3502,-2.3224;-3.4386,-.8507,.155;-2.9738,-.9751,2.2395;-3.6004,-.6779,-1.9841;1.3536,1.1389,-.2346;.7261,2.1126,-1.2377;1.1303,1.6523,1.1925;1.2431,3.541,-1.0614;-.3583,2.1069,-1.0953;.9282,1.7537,-2.2508;1.6608,3.0766,1.3747;.0579,1.6519,1.4017;1.6121,.986,1.9133;1.0264,4.034,.3679;.7414,4.1973,-1.775;2.3096,3.5917,-1.3126;1.4611,3.4072,2.3959;2.7512,3.0885,1.2637;1.4356,5.0388,.4899;-.049,4.1031,.5657;2.7535,.9807,-.497;3.1745,1.8423,-.486;-4.7526,-1.0391,.4135;-5.2674,-1.0002,-.3968;1.0482,-2.6983,.1512;1.1664,-3.2207,-1.2391;.7647,-4.2313,-1.2696;.6007,-2.5797,-1.9089;2.2188,-3.2251,-1.5171;1.647,-3.6399,1.1363;1.1823,-4.6174,1.0241;2.7159,-3.7099,.9429;1.4754,-3.2568,2.14;.0486,-2.6002,.3561; Method Hartree-Fock(GTOs) IntName desven_bare_24 HFTyp RHF Charge 1 Mult 1 NEL 144 Dim 953 ENuc 1573.5877364966 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 50 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 2.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 SOSCFHessUp L-BFGS CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 6 1 6 1 1 6 6 6 6 1 6 1 6 1 1 6 6 6 6 1 1 6 1 1 6 1 1 1 1 1 1 8 1 8 1 7 6 1 1 1 6 1 1 1 1 238.17669999999998 AuxInfo=1/0/N:37,41,25,19,22,7,8,9,11,17,18,3,6,13,1,16,36,34,32/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,17.4/rA:45nCHCHHC3C3C3C3HC3HC3HHCCCCHHCHHCHHHHHHOHOHN4CHHHCHHHH/rB:s1;s1;s3;s3;s1;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s1;s16;s16;s17;s17;s17;s18;s18;s18;s19s22;s19;s19;s22;s22;s25;s25;s16;s32;s13;s34;s3;s36;s37;s37;s37;s36;s41;s41;s41;s36;/rC:.8009,-.2878,-.4859;.9884,-.4575,-1.5494;1.6216,-1.3141,.2976;2.6526,-1.3468,-.0462;1.6188,-1.0991,1.3645;-.683,-.468,-.2414;-1.2131,-.6514,1.0407;-1.5696,-.4917,-1.315;-2.5688,-.8432,1.2441;-.5646,-.6224,1.9104;-2.9321,-.6736,-1.1296;-1.1918,-.3502,-2.3224;-3.4386,-.8507,.155;-2.9738,-.9751,2.2395;-3.6004,-.6779,-1.9841;1.3536,1.1389,-.2346;.7261,2.1126,-1.2377;1.1303,1.6523,1.1925;1.2431,3.541,-1.0614;-.3583,2.1069,-1.0953;.9282,1.7537,-2.2508;1.6608,3.0766,1.3747;.0579,1.6519,1.4017;1.6121,.986,1.9133;1.0264,4.034,.3679;.7414,4.1973,-1.775;2.3096,3.5917,-1.3126;1.4611,3.4072,2.3959;2.7512,3.0885,1.2637;1.4356,5.0388,.4899;-.049,4.1031,.5657;2.7535,.9807,-.497;3.1745,1.8423,-.486;-4.7526,-1.0391,.4135;-5.2674,-1.0002,-.3968;1.0482,-2.6983,.1512;1.1664,-3.2207,-1.2391;.7647,-4.2313,-1.2696;.6007,-2.5797,-1.9089;2.2188,-3.2251,-1.5171;1.647,-3.6399,1.1363;1.1823,-4.6174,1.0241;2.7159,-3.7099,.9429;1.4754,-3.2568,2.14;.0486,-2.6002,.3561; 1 1 DLPNO-CCSD(T) def2-TZVPP def2-TZVPP/C VeryTightSCF maxcore 8192 pal nprocs 8 238.17669999999998 AuxInfo=1/0/N:37,41,25,19,22,7,8,9,11,17,18,3,6,13,1,16,36,34,32/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,17.4/rA:45nCHCHHC3C3C3C3HC3HC3HHCCCCHHCHHCHHHHHHOHOHN4CHHHCHHHH/rB:s1;s1;s3;s3;s1;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s1;s16;s16;s17;s17;s17;s18;s18;s18;s19s22;s19;s19;s22;s22;s25;s25;s16;s32;s13;s34;s3;s36;s37;s37;s37;s36;s41;s41;s41;s36;/rC:.8009,-.2878,-.4859;.9884,-.4575,-1.5494;1.6216,-1.3141,.2976;2.6526,-1.3468,-.0462;1.6188,-1.0991,1.3645;-.683,-.468,-.2414;-1.2131,-.6514,1.0407;-1.5696,-.4917,-1.315;-2.5688,-.8432,1.2441;-.5646,-.6224,1.9104;-2.9321,-.6736,-1.1296;-1.1918,-.3502,-2.3224;-3.4386,-.8507,.155;-2.9738,-.9751,2.2395;-3.6004,-.6779,-1.9841;1.3536,1.1389,-.2346;.7261,2.1126,-1.2377;1.1303,1.6523,1.1925;1.2431,3.541,-1.0614;-.3583,2.1069,-1.0953;.9282,1.7537,-2.2508;1.6608,3.0766,1.3747;.0579,1.6519,1.4017;1.6121,.986,1.9133;1.0264,4.034,.3679;.7414,4.1973,-1.775;2.3096,3.5917,-1.3126;1.4611,3.4072,2.3959;2.7512,3.0885,1.2637;1.4356,5.0388,.4899;-.049,4.1031,.5657;2.7535,.9807,-.497;3.1745,1.8423,-.486;-4.7526,-1.0391,.4135;-5.2674,-1.0002,-.3968;1.0482,-2.6983,.1512;1.1664,-3.2207,-1.2391;.7647,-4.2313,-1.2696;.6007,-2.5797,-1.9089;2.2188,-3.2251,-1.5171;1.647,-3.6399,1.1363;1.1823,-4.6174,1.0241;2.7159,-3.7099,.9429;1.4754,-3.2568,2.14;.0486,-2.6002,.3561; 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-0.058080 -0.299853 -0.226311 -0.097781 0.123626 -0.115303 0.120278 0.251163 0.129459 0.096614 0.547221 -0.250105 -0.252608 -0.144994 0.067104 0.080227 -0.156245 0.063194 0.067581 -0.073456 0.080235 0.046040 0.078401 0.051520 0.083386 0.051198 -0.470840 0.213445 -0.374423 0.234732 0.163244 -0.139371 0.121190 0.119141 0.120657 -0.123843 0.118580 0.118891 0.116137 0.173549 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 C H C H H C C C C H C H C H H C C C C H H C H H C H H H H H H O H O H N C H H H C H H H H -0.054049 0.038052 0.043523 0.033864 0.024137 -0.102323 -0.015418 0.003411 0.004026 0.022693 -0.012468 0.028117 -0.162382 0.029839 0.021210 -0.198333 -0.000828 -0.003940 -0.010364 0.026875 0.020075 -0.009124 0.025371 0.012255 -0.010293 0.019858 0.011656 0.018962 0.012479 0.017958 0.018106 0.261526 -0.133439 0.329277 -0.098367 0.433301 0.091517 0.023342 0.021907 0.027700 0.085415 0.023390 0.028319 0.023191 0.029976 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 C H C H H C C C C H C H C H H C C C C H H C H H C H H H H H H O H O H N C H H H C H H H H 5.7132 0.9031 6.3202 0.8409 0.8762 6.0581 6.2999 6.2263 6.0978 0.8764 6.1153 0.8797 5.7488 0.8705 0.9034 5.4528 6.2501 6.2526 6.1450 0.9329 0.9198 6.1562 0.9368 0.9324 6.0735 0.9198 0.9540 0.9216 0.9485 0.9166 0.9488 8.4708 0.7866 8.3744 0.7653 6.8368 6.1394 0.8788 0.8809 0.8793 6.1238 0.8814 0.8811 0.8839 0.8265 6.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 7.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 0.2868 0.0969 -0.3202 0.1591 0.1238 -0.0581 -0.2999 -0.2263 -0.0978 0.1236 -0.1153 0.1203 0.2512 0.1295 0.0966 0.5472 -0.2501 -0.2526 -0.1450 0.0671 0.0802 -0.1562 0.0632 0.0676 -0.0735 0.0802 0.0460 0.0784 0.0515 0.0834 0.0512 -0.4708 0.2134 -0.3744 0.2347 0.1632 -0.1394 0.1212 0.1191 0.1207 -0.1238 0.1186 0.1189 0.1161 0.1735 3.3227 1.0251 3.9859 1.0183 0.9909 3.5580 3.9497 4.0698 3.9897 1.0043 3.9487 1.0115 4.0871 1.0116 1.0138 3.6067 4.0036 4.0109 3.9263 1.0132 1.0107 3.9474 1.0137 1.0054 3.8417 1.0157 1.0240 1.0147 1.0238 1.0150 1.0213 1.9467 1.0368 2.0716 1.0093 3.5093 3.8735 0.9980 1.0009 1.0026 3.8650 0.9985 1.0010 0.9985 1.0145 3.3227 1.0251 3.9859 1.0183 0.9909 3.5580 3.9497 4.0698 3.9897 1.0043 3.9487 1.0115 4.0871 1.0116 1.0138 3.6067 4.0036 4.0109 3.9263 1.0132 1.0107 3.9474 1.0137 1.0054 3.8417 1.0157 1.0240 1.0147 1.0238 1.0150 1.0213 1.9467 1.0368 2.0716 1.0093 3.5093 3.8735 0.9980 1.0009 1.0026 3.8650 0.9985 1.0010 0.9985 1.0145 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 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 1.0318 0.8065 0.7552 0.8608 1.0114 1.0444 0.8632 1.2684 1.4067 1.5464 1.0194 1.5065 0.9709 1.4297 0.9663 1.4386 0.9595 1.0810 0.8997 0.9130 0.8905 0.9278 1.0284 1.0271 0.9279 1.0251 1.0309 0.9122 1.0211 1.0458 0.9154 1.0210 1.0468 1.0249 1.0251 1.0005 0.9797 0.8727 0.8774 0.9469 0.9917 0.9912 0.9933 0.9908 0.9919 0.9943 0 1 0 2 0 5 0 15 2 3 2 4 2 35 5 6 5 7 6 8 6 9 7 10 7 11 8 12 8 13 10 12 10 14 12 33 15 16 15 17 15 31 16 18 16 19 16 20 17 21 17 22 17 23 18 24 18 25 18 26 21 24 21 27 21 28 24 29 24 30 31 32 33 34 35 36 35 40 35 44 36 37 36 38 36 39 40 41 40 42 40 43 -825.314863559 -828.784801044 0.009166511 DLPNO BASED -0.147002360 -3.616939845 -828.784801044 -828.931803404 -828.931803403644 14.056698702 -13.060991848 0.995706853 0.966684724 -4.043160560 -3.076475837 0.157070100 -0.450033779 -0.292963678 SCF 3.246838990 8.252808852