Orca 6.1.0 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s5p3d1f 5s3p2d1f 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 S O O O C C C C C O F F F F F F F F F F C F F C F F F 1 2 2 2 3 3 3 3 3 2 4 4 4 4 4 4 4 4 4 4 3 4 4 3 4 4 4 465.11354799999975 AuxInfo=1/0/N:9,21,8,24,7,6,5,18,19,22,23,16,17,25,26,27,14,15,13,20,11,12,2,3,4,10,1/E:(8,9)(10,11)(12,13)(14,15,16)(17,18)(19,20)(21,22)(23,24,25)/CRV:23.1,24.1,25.1/rA:27nSO1O1O1CCCCCOFFFFFFFFFFCFFCFFF/rB:s1;s1;s1;s1;s5;;s7;s8;s6s7;s5;s5;s6;s7;s7;s8;s8;s9;s9;s6;s9;s21;s21;s21;s24;s24;s24;/rC:-2.6706,.7047,2.0266;-1.4061,1.3149,1.584;-3.5778,.2536,.9544;-2.5742,-.1902,3.1937;-3.6034,2.2213,2.7328;-5.1083,2.0298,3.0733;-6.4117,.3283,4.1825;-6.2185,-.6379,5.4033;-5.5703,.0186,6.6727;-5.2317,.9598,3.9632;-3.5582,3.2502,1.8427;-2.9934,2.6445,3.8738;-5.5843,3.1568,3.6772;-7.4329,1.1843,4.4508;-6.8103,-.427,3.137;-5.4616,-1.6782,5.0239;-7.4512,-1.1052,5.7431;-4.2445,.1281,6.4895;-6.0926,1.2555,6.8538;-5.8517,1.8471,1.9732;-5.8204,-.7912,7.9944;-7.0903,-.5875,8.4105;-5.6465,-2.1128,7.768;-4.8794,-.4012,9.1828;-3.6261,-.7981,8.9661;-4.8918,.9203,9.3912;-5.3236,-1.0069,10.2974; Method Hartree-Fock(GTOs) IntName 6_42 HFTyp RHF Charge -1 Mult 1 NEL 226 Dim 848 ENuc 3548.2320589648 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 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain 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 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 16 8 8 8 6 6 6 6 6 8 9 9 9 9 9 9 9 9 9 9 6 9 9 6 9 9 9 465.11354799999975 AuxInfo=1/0/N:9,21,8,24,7,6,5,18,19,22,23,16,17,25,26,27,14,15,13,20,11,12,2,3,4,10,1/E:(8,9)(10,11)(12,13)(14,15,16)(17,18)(19,20)(21,22)(23,24,25)/CRV:23.1,24.1,25.1/rA:27nSO1O1O1CCCCCOFFFFFFFFFFCFFCFFF/rB:s1;s1;s1;s1;s5;;s7;s8;s6s7;s5;s5;s6;s7;s7;s8;s8;s9;s9;s6;s9;s21;s21;s21;s24;s24;s24;/rC:-2.6706,.7047,2.0266;-1.4061,1.3149,1.584;-3.5778,.2536,.9544;-2.5742,-.1902,3.1937;-3.6034,2.2213,2.7328;-5.1083,2.0298,3.0733;-6.4117,.3283,4.1825;-6.2185,-.6379,5.4033;-5.5703,.0186,6.6727;-5.2317,.9598,3.9632;-3.5582,3.2502,1.8427;-2.9934,2.6445,3.8738;-5.5843,3.1568,3.6772;-7.4329,1.1843,4.4508;-6.8103,-.427,3.137;-5.4616,-1.6782,5.0239;-7.4512,-1.1052,5.7431;-4.2445,.1281,6.4895;-6.0926,1.2555,6.8538;-5.8517,1.8471,1.9732;-5.8204,-.7912,7.9944;-7.0903,-.5875,8.4105;-5.6465,-2.1128,7.768;-4.8794,-.4012,9.1828;-3.6261,-.7981,8.9661;-4.8918,.9203,9.3912;-5.3236,-1.0069,10.2974; -1 1 DLPNO-CCSD(T) def2-TZVPP def2-TZVP/C VeryTightSCF maxcore 10000 pal nprocs 8 465.11354799999975 AuxInfo=1/0/N:9,21,8,24,7,6,5,18,19,22,23,16,17,25,26,27,14,15,13,20,11,12,2,3,4,10,1/E:(8,9)(10,11)(12,13)(14,15,16)(17,18)(19,20)(21,22)(23,24,25)/CRV:23.1,24.1,25.1/rA:27nSO1O1O1CCCCCOFFFFFFFFFFCFFCFFF/rB:s1;s1;s1;s1;s5;;s7;s8;s6s7;s5;s5;s6;s7;s7;s8;s8;s9;s9;s6;s9;s21;s21;s21;s24;s24;s24;/rC:-2.6706,.7047,2.0266;-1.4061,1.3149,1.584;-3.5778,.2536,.9544;-2.5742,-.1902,3.1937;-3.6034,2.2213,2.7328;-5.1083,2.0298,3.0733;-6.4117,.3283,4.1825;-6.2185,-.6379,5.4033;-5.5703,.0186,6.6727;-5.2317,.9598,3.9632;-3.5582,3.2502,1.8427;-2.9934,2.6445,3.8738;-5.5843,3.1568,3.6772;-7.4329,1.1843,4.4508;-6.8103,-.427,3.137;-5.4616,-1.6782,5.0239;-7.4512,-1.1052,5.7431;-4.2445,.1281,6.4895;-6.0926,1.2555,6.8538;-5.8517,1.8471,1.9732;-5.8204,-.7912,7.9944;-7.0903,-.5875,8.4105;-5.6465,-2.1128,7.768;-4.8794,-.4012,9.1828;-3.6261,-.7981,8.9661;-4.8918,.9203,9.3912;-5.3236,-1.0069,10.2974; -2454.56417932549994 3548.23205896480613 -6002.79623829030606 -10513.50769550538280 4510.71145721507673 -4906.37990187842479 2451.81572255292531 2.00112098831380 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2504.4491 -715.7584 -715.7028 -715.6930 -715.5760 -715.5411 -715.2634 -715.1491 -715.0793 -714.9215 -714.7038 -714.5227 -714.1437 -713.9789 -713.2629 -713.2523 -559.4467 -554.7968 -554.7960 -554.7844 -312.4744 -311.2064 -310.7801 -310.5592 -310.4760 -310.2550 -308.2195 -244.9073 -181.9646 -181.9258 -181.9254 -46.1813 -45.0971 -44.7092 -44.4587 -44.0918 -43.6909 -43.6089 -43.4739 -43.2226 -42.9201 -42.6425 -42.4678 -42.2613 -41.7160 -40.8217 -37.8392 -35.6170 -31.7506 -31.7353 -28.7778 -27.7999 -26.4460 -25.2678 -23.9878 -23.0347 -22.3586 -22.0728 -21.7864 -21.6215 -21.1786 -21.0614 -20.7652 -20.6998 -20.5152 -20.0507 -19.9490 -19.7919 -19.3515 -19.1358 -18.7187 -18.5777 -18.4049 -18.2969 -18.1931 -18.0924 -17.9349 -17.8026 -17.7309 -17.5229 -17.3485 -17.1475 -17.0495 -17.0227 -16.8512 -16.7394 -16.7175 -16.6159 -16.4990 -16.3693 -16.2174 -16.0948 -15.9880 -15.7069 -15.4874 -15.4578 -15.1635 -15.0183 -14.6224 -14.4352 -14.2476 -13.8577 -13.5748 -13.4894 -13.3420 -12.6926 -12.1550 -10.0805 -10.0729 -9.0226 -8.9892 -8.2600 -7.7601 6.8643 7.2487 7.9467 8.6114 8.7932 9.3549 9.4186 9.6574 10.0068 10.4005 10.4952 -1.0000000 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 S O O O C C C C C O F F F F F F F F F F C F F C F F F 1.216540 -0.654791 -0.658309 -0.657101 0.387567 0.576169 0.588151 0.503552 0.395155 -0.315442 -0.257649 -0.259707 -0.255227 -0.246691 -0.222369 -0.212805 -0.248458 -0.206088 -0.237407 -0.226302 0.489779 -0.232795 -0.230255 0.626364 -0.211619 -0.221757 -0.228505 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 S O O O C C C C C O F F F F F F F F F F C F F C F F F 0.629085 -0.423825 -0.432324 -0.431338 -0.470022 -0.478411 -0.491621 -0.347972 -0.361241 0.279446 0.120012 0.118266 0.125213 0.143017 0.163958 0.191709 0.149906 0.196689 0.166417 0.176288 -0.355099 0.165507 0.169886 -0.522781 0.184294 0.174472 0.160467 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 S O O O C C C C C O F F F F F F F F F F C F F C F F F 14.7835 8.6548 8.6583 8.6571 5.6124 5.4238 5.4118 5.4964 5.6048 8.3154 9.2576 9.2597 9.2552 9.2467 9.2224 9.2128 9.2485 9.2061 9.2374 9.2263 5.5102 9.2328 9.2303 5.3736 9.2116 9.2218 9.2285 16.0000 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 8.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 6.0000 9.0000 9.0000 6.0000 9.0000 9.0000 9.0000 1.2165 -0.6548 -0.6583 -0.6571 0.3876 0.5762 0.5882 0.5036 0.3952 -0.3154 -0.2576 -0.2597 -0.2552 -0.2467 -0.2224 -0.2128 -0.2485 -0.2061 -0.2374 -0.2263 0.4898 -0.2328 -0.2303 0.6264 -0.2116 -0.2218 -0.2285 5.9207 1.7698 1.7442 1.7420 3.9303 4.2399 4.2851 4.1364 4.1830 2.0972 0.9966 0.9931 0.9960 1.0152 1.0425 1.0757 1.0250 1.0825 1.0435 1.0433 4.1225 1.0443 1.0497 4.2874 1.0708 1.0588 1.0407 5.9207 1.7698 1.7442 1.7420 3.9303 4.2399 4.2851 4.1364 4.1830 2.0972 0.9966 0.9931 0.9960 1.0152 1.0425 1.0757 1.0250 1.0825 1.0435 1.0433 4.1225 1.0443 1.0497 4.2874 1.0708 1.0588 1.0407 -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 1.7066 1.6794 1.6889 0.8095 0.9948 0.9738 0.9762 1.0198 1.0040 1.0408 0.9863 1.0993 1.0005 1.0393 1.0030 1.0509 0.9897 1.0560 1.0058 0.9871 1.0251 1.0248 0.9882 1.0872 1.0684 1.0520 0 1 0 2 0 3 0 4 4 5 4 10 4 11 5 9 5 12 5 19 6 7 6 9 6 13 6 14 7 8 7 15 7 16 8 17 8 18 8 20 20 21 20 22 20 23 23 24 23 25 23 26 -2454.564179325 -2460.494796727 0.012067411 DLPNO BASED -0.195721194 -6.126338595 -2460.494796727 -2460.690517921 -2460.690517920531 7.311721788 -10.763041646 -3.451319858 0.392366675 -0.857192698 -0.464826023 -10.949630588 15.919569222 4.969938634 SCF 6.068604619 15.425167084