Orca 6.0.1 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 14s9p3d1f 11s6p2d1f 5s3p2d1f 5s3p2d1f 5s5p3d1f 5s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C F F C C F C F F F F F F F F S O O O 1 1 2 2 1 1 2 1 2 2 2 2 2 2 2 2 3 4 4 4 349.0991351999998 AuxInfo=1/0/N:6,8,2,1,5,9,7,15,10,11,3,4,12,13,14;16,18,19,20,17/E:(7,8)(9,10)(11,12)(13,14,15);(2,3,4)/CRV:1.3,2.3;2.1,3.1,4.1/rA:20nCCFFCC3FC3FFFFFFFFSO1O1O1/rB:s1;s1;s1;s1;s2;;s6s7;s6;s2;s2;s5;s5;s5;s8;;s16;s17;s17;s17;/rC:1.8081,.456,.168;.5823,-.2196,-.5272;1.8357,.0585,1.4608;1.6508,1.799,.1372;3.2124,.1524,-.4305;-.7226,.225,.0436;-1.1626,-1.5816,1.4507;-1.4882,-.4456,.8999;-1.1411,1.4248,-.4098;.7469,-1.5549,-.41;.6444,.1091,-1.848;3.4668,-1.1574,-.4427;4.1472,.7518,.3262;3.3254,.6248,-1.6738;-2.6071,.0364,1.3597;-3.8363,-3.3633,.8117;-4.1961,-2.4683,-.5216;-4.6474,-3.4685,-1.4598;-2.9072,-1.8664,-.8259;-5.1984,-1.5565,-.0194; Method Hartree-Fock(GTOs) IntName PFPeS_P7_Product HFTyp RHF Charge -1 Mult 1 NEL 170 Dim 631 ENuc 2089.5171635377 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 -1 1 DLPNO-CCSD(T) def2-TZVPP def2-TZVPP/C VeryTightSCF TightPNO KeepDens CHELPG maxcore 6500 pal nprocs 8 349.0991351999998 AuxInfo=1/0/N:6,8,2,1,5,9,7,15,10,11,3,4,12,13,14;16,18,19,20,17/E:(7,8)(9,10)(11,12)(13,14,15);(2,3,4)/CRV:1.3,2.3;2.1,3.1,4.1/rA:20nCCFFCC3FC3FFFFFFFFSO1O1O1/rB:s1;s1;s1;s1;s2;;s6s7;s6;s2;s2;s5;s5;s5;s8;;s16;s17;s17;s17;/rC:1.8081,.456,.168;.5823,-.2196,-.5272;1.8357,.0585,1.4608;1.6508,1.799,.1372;3.2124,.1524,-.4305;-.7226,.225,.0436;-1.1626,-1.5816,1.4507;-1.4882,-.4456,.8999;-1.1411,1.4248,-.4098;.7469,-1.5549,-.41;.6444,.1091,-1.848;3.4668,-1.1574,-.4427;4.1472,.7518,.3262;3.3254,.6248,-1.6738;-2.6071,.0364,1.3597;-3.8363,-3.3633,.8117;-4.1961,-2.4683,-.5216;-4.6474,-3.4685,-1.4598;-2.9072,-1.8664,-.8259;-5.1984,-1.5565,-.0194; -1905.96889664407036 2089.51716353770007 -3995.48606018177043 -6834.48091422012567 2838.99485403835524 -3810.19090082537059 1904.22200418130046 2.00091737857190 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 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 -2504.7619 -715.4918 -715.4813 -715.4538 -715.1768 -715.1744 -714.6485 -714.5788 -714.5546 -714.5023 -713.8997 -711.3342 -554.6404 -554.5404 -554.5387 -312.1565 -310.1981 -309.9036 -309.1476 -306.1297 -245.1438 -182.2309 -182.1627 -182.1601 -45.9543 -44.5938 -44.2144 -43.8677 -43.3622 -43.2282 -42.8412 -42.5028 -42.2370 -42.0689 -39.6486 -35.3521 -31.9580 -31.9359 -28.4885 -27.4194 -25.3383 -23.6010 -21.9932 -21.6573 -21.3816 -21.3431 -20.5422 -20.3533 -20.1279 -19.7535 -18.9990 -18.7912 -18.5322 -18.3816 -18.2020 -18.0935 -18.0393 -17.5420 -17.4363 -17.0653 -16.8218 -16.7290 -16.6160 -16.4707 -16.4026 -16.3691 -16.2799 -16.1369 -15.8972 -15.5763 -15.4510 -14.9943 -14.7159 -14.6619 -14.4462 -12.9502 -12.8755 -12.5814 -10.4137 -10.2021 -10.1132 -8.8040 -8.6571 -8.2104 -7.6285 6.5420 7.4836 7.7609 8.3689 9.0071 9.2143 10.0221 10.8743 10.9469 11.3470 11.5761 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C F F C C F C F F F F F F F F S O O O 0.472932 0.494141 -0.242580 -0.240523 0.621464 0.102014 -0.205518 0.589057 -0.265475 -0.231344 -0.245270 -0.221958 -0.233218 -0.223163 -0.198206 -0.378982 1.402122 -0.658570 -0.683787 -0.653135 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C F F C C F C F F F F F F F F S O O O -0.358549 -0.372709 0.162863 0.164528 -0.526643 -0.242159 0.231082 -0.338835 0.146709 0.175067 0.149342 0.177082 0.157946 0.174999 0.237904 -0.230826 0.539707 -0.413849 -0.415756 -0.417902 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C F F C C F C F F F F F F F F S O O O 5.5271 5.5059 9.2426 9.2405 5.3785 5.8980 9.2055 5.4109 9.2655 9.2313 9.2453 9.2220 9.2332 9.2232 9.1982 9.3790 14.5979 8.6586 8.6838 8.6531 6.0000 6.0000 9.0000 9.0000 6.0000 6.0000 9.0000 6.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 16.0000 8.0000 8.0000 8.0000 0.4729 0.4941 -0.2426 -0.2405 0.6215 0.1020 -0.2055 0.5891 -0.2655 -0.2313 -0.2453 -0.2220 -0.2332 -0.2232 -0.1982 -0.3790 1.4021 -0.6586 -0.6838 -0.6531 4.1313 4.1276 1.0355 1.0369 4.2837 3.8322 1.0775 4.1443 0.9705 1.0420 1.0246 1.0580 1.0351 1.0551 1.0968 0.8209 6.0583 1.7993 1.6885 1.7611 4.1313 4.1276 1.0355 1.0369 4.2837 3.8322 1.0775 4.1443 0.9705 1.0420 1.0246 1.0580 1.0351 1.0551 1.0968 0.8209 6.0583 1.7993 1.6885 1.7611 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 0.9993 1.0194 1.0182 0.9927 1.0074 1.0310 1.0081 1.0770 1.0492 1.0756 1.8769 0.9332 1.0690 1.0796 0.8213 1.8048 1.6620 1.7646 0 1 0 2 0 3 0 4 1 5 1 9 1 10 4 11 4 12 4 13 5 7 5 8 6 7 7 14 15 16 16 17 16 18 16 19 -1905.968896644 -1910.359830168 0.012829845 DLPNO BASED -0.150063687 -4.540997210 -1910.359830168 -1910.509893855 -1910.509893854658 -11.384090286 17.151442424 5.767352138 -4.429272122 7.015526558 2.586254436 -1.811698633 2.823749834 1.012051201 SCF 6.401196007 16.270547209