Orca 5.0 STABLE 1 2 3 4 5 6 17s11p7d1f 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s1p 10s6p4d1f 8s4p2d1f 8s4p2d1f 6s3p2d1f 6s3p2d1f 3s1p 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 Fe P P P Cl N C C H C H C C H C C H H H C C H C H C C H C C H H H C C H C H C C H C C H H H C H C H H H C H H H C H C H H H C H H H C H C H H H C H H H C H C H H H C H H H C H C H H H C H H H C H C H H H C H H H C N C H H H 1 2 2 2 3 4 5 5 6 5 6 5 5 6 5 5 6 6 6 5 5 6 5 6 5 5 6 5 5 6 6 6 5 5 6 5 6 5 5 6 5 5 6 6 6 5 6 5 6 6 6 5 6 6 6 5 6 5 6 6 6 5 6 6 6 5 6 5 6 6 6 5 6 6 6 5 6 5 6 6 6 5 6 6 6 5 6 5 6 6 6 5 6 6 6 5 6 5 6 6 6 5 6 6 6 5 4 5 6 6 6 704.6713830000002 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Method Hartree-Fock(GTOs) RI-approximation to the Coulomb term is turned on functions 4433 RIJ-COSX (HFX calculated with COS-X)) on Scalar relativistic method Douglas-Kroll-Hess Order of DKH procedure Order 2 Mode of DKH-treatment V=V(e,N) Speed of light used Velit 137.035989 Cutoff-constant Eps 1e-10 IntName mab18+NCMe-dlpno HFTyp UHF Charge 1 Mult 5 NEL 410 Dim 1957 ENuc 9411.6694595779 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 100 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 5.000e-05 Converg. threshold II (energy diff.) 1.000e-06 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 300 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.790e-06 Time for diagonalization 0.512 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.709 sec Total time needed 1.244 sec 1 5 DLPNO-CCSD(T) DKH2 DKH-def2-TZVP def2-tzvp/c CPCM(acetonitrile) RIJCOSX noautostart pal nprocs=24 end %maxcore 6000 %scf maxiter 300 autotrahiter 100 704.6713830000002 AuxInfo=1/1/N:48,52,58,62,68,72,78,82,88,92,98,102,16,29,42,10,23,36,8,21,34,13,26,39,46,56,66,76,86,96,12,25,38,7,20,33,15,28,41,6,2,3,4;108,106,107;5;1/E:(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)(41,42,43);;;/CRV:16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3;2.2,3.1;;/rA:111nFePPPClNC3C3HC3HC3C3HC3CHHHC3C3HC3HC3C3HC3CHHHC3C3HC3HC3C3HC3CHHHCHCHHHCHHHCHCHHHCHHHCHCHHHCHHHCHCHHHCHHHCHCHHHCHHHCHCHHHCHHHC2N1CHHH/rB:;;;s1;;s6;s7;s8;s8;s10;s10;s12;s13;s2s7s13;s12;s16;s16;s16;s6;s20;s21;s21;s23;s23;s25;s26;s3s20s26;s25;s29;s29;s29;s6;s33;s34;s34;s36;s36;s38;s39;s4s33s39;s38;s42;s42;s42;s2;s46;s46;s48;s48;s48;s46;s52;s52;s52;s2;s56;s56;s58;s58;s58;s56;s62;s62;s62;s3;s66;s66;s68;s68;s68;s66;s72;s72;s72;s3;s76;s76;s78;s78;s78;s76;s82;s82;s82;s4;s86;s86;s88;s88;s88;s86;s92;s92;s92;s4;s96;s96;s98;s98;s98;s96;s102;s102;s102;;s106;s106;s108;s108;s108;/rC:.0152,-.148,.0423;-.8164,-2.3365,-.7574;-1.6608,1.5427,-.5172;2.1352,.6044,-1.0028;.0645,-.237,2.3155;-.2985,-.0524,-2.7111;.2725,-1.2972,-3.1294;1.0265,-1.3725,-4.3036;1.1911,-.4734,-4.8947;1.5635,-2.5844,-4.7232;2.1531,-2.6172,-5.6401;1.341,-3.7609,-3.9982;.5747,-3.6728,-2.8324;.3969,-4.5862,-2.2658;.0524,-2.46,-2.3688;1.9263,-5.0707,-4.4419;1.9028,-5.1683,-5.5354;1.3846,-5.9193,-4.0054;2.9788,-5.1538,-4.1301;-1.7216,.0384,-2.874;-2.3552,-.634,-3.9216;-1.766,-1.2492,-4.5998;-3.7309,-.5332,-4.0971;-4.2064,-1.0805,-4.9118;-4.5072,.2665,-3.2507;-3.8574,.9414,-2.2115;-4.463,1.5499,-1.5409;-2.4797,.8307,-1.9931;-5.9876,.4082,-3.4582;-6.2007,1.1265,-4.2647;-6.4867,.7714,-2.5511;-6.4435,-.5482,-3.7467;.4034,1.1248,-3.1365;-.0978,1.8927,-4.1927;-1.003,1.5723,-4.7051;.5278,3.0729,-4.575;.1075,3.6599,-5.3923;1.6821,3.5162,-3.9193;2.1859,2.7271,-2.8817;3.0733,3.082,-2.3647;1.5726,1.5359,-2.4732;2.3625,4.7922,-4.3237;3.1131,5.0975,-3.5841;1.638,5.6098,-4.439;2.8735,4.6733,-5.291;-.1318,-3.7612,.2336;-.3618,-4.6889,-.3116;1.3811,-3.5973,.3659;1.6142,-2.7083,.9694;1.8981,-3.5051,-.5963;1.7997,-4.4687,.8901;-.7442,-3.8424,1.6338;-.1838,-4.5867,2.2185;-1.7923,-4.1508,1.6323;-.6672,-2.8796,2.1562;-2.6084,-2.7072,-1.1752;-2.96,-1.7507,-1.583;-2.7505,-3.7766,-2.2525;-2.3279,-4.7384,-1.9265;-2.2652,-3.4896,-3.1932;-3.8189,-3.9367,-2.4616;-3.4736,-3.0439,.0379;-4.5291,-2.8999,-.2345;-3.2677,-2.4179,.9133;-3.354,-4.0946,.3313;-3.0363,1.7386,.7197;-3.8299,2.3302,.2406;-3.5844,.3642,1.0901;-2.8047,-.2513,1.5576;-3.974,-.179,.2205;-4.4059,.4736,1.8133;-2.5631,2.4928,1.9624;-3.3453,2.4381,2.7335;-2.379,3.5537,1.7601;-1.649,2.0511,2.3821;-1.1428,3.2553,-1.0483;-.5414,3.0474,-1.9421;-2.3111,4.1401,-1.4659;-2.9553,4.3992,-.6138;-2.9314,3.6604,-2.2353;-1.9263,5.0807,-1.8875;-.2263,3.9317,-.0297;.3401,4.7338,-.5242;.4972,3.232,.4093;-.7901,4.3857,.7937;3.1577,1.8268,-.0228;2.5841,2.7578,-.1485;4.5918,2.078,-.4903;4.9924,2.9387,.0652;4.6825,2.3048,-1.5581;5.2422,1.2222,-.2748;3.1375,1.4721,1.4642;3.6544,.5235,1.6637;2.1166,1.3842,1.854;3.6576,2.2591,2.0299;3.2347,-.7703,-1.6411;2.5014,-1.5164,-1.9754;4.0955,-.3983,-2.8426;4.8865,.3157,-2.5829;3.4981,.0321,-3.6564;4.5804,-1.3069,-3.23;4.0442,-1.4039,-.5106;4.4554,-2.3629,-.8572;3.4339,-1.6074,.378;4.8892,-.7756,-.2042;-3.1163,-1.4331,4.2702;-3.4623,-2.4429,3.8197;-2.6756,-.166,4.8224;-1.7258,.1225,4.3529;-2.5339,-.2533,5.9073;-3.4222,.6126,4.62;/R:/0/N:48,52,58,62,68,72,78,82,88,92,98,102,16,29,42,10,23,36,8,21,34,13,26,39,46,56,66,76,86,96,12,25,38,7,20,33,15,28,41,6,2,3,4;108,106,107;5,1/E:(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)(41,42,43);;/CRV:16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3;2.2,3.1;2.1 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5428 GEPOL Volume 6129.6495 GEPOL Surface-area 2564.4160 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 1.9s) Overall time for CPCM initialization 2.5s -4456.35144525 9411.66945958 -13868.02090482 -24850.09164706 10982.07074223 -0.08104757 -8992.94104740 4536.58960215 1.98231311 7.409760 2.0 6.000000 1.409760 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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0.8724 0.8447 0.8537 6.4525 0.8635 0.8564 0.8515 5.8798 0.9261 6.4343 0.8594 0.8551 0.8600 6.4821 0.8552 0.8371 0.8533 6.0247 0.8734 6.4709 0.8680 0.8396 0.8551 6.4444 0.8602 0.8551 0.8588 5.9095 0.9225 6.4387 0.8617 0.8562 0.8610 6.4292 0.8593 0.8697 0.8578 6.0423 0.8759 6.4213 0.8552 0.8540 0.8646 6.4160 0.8609 0.8579 0.8621 5.9334 0.9212 6.4137 0.8571 0.8558 0.8637 6.4378 0.8550 0.8505 0.8569 5.9614 7.3385 6.2699 0.8146 0.8022 0.8167 26.0000 15.0000 15.0000 15.0000 17.0000 7.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 7.0000 6.0000 1.0000 1.0000 1.0000 0.7883 0.0209 0.0976 0.0217 -0.7063 0.0423 0.1090 -0.2540 0.1601 -0.1802 0.1634 0.1886 -0.2651 0.1782 -0.0608 -0.4424 0.1424 0.1435 0.1411 0.1094 -0.2520 0.1626 -0.1672 0.1633 0.1830 -0.2487 0.1787 -0.0691 -0.4502 0.1428 0.1436 0.1427 0.1175 -0.2726 0.1598 -0.1345 0.1649 0.1159 -0.1389 0.1726 -0.1357 -0.4526 0.1434 0.1425 0.1435 -0.0148 0.1254 -0.4520 0.1276 0.1553 0.1463 -0.4525 0.1365 0.1436 0.1485 0.1202 0.0739 -0.4343 0.1406 0.1449 0.1400 -0.4821 0.1448 0.1629 0.1467 -0.0247 0.1266 -0.4709 0.1320 0.1604 0.1449 -0.4444 0.1398 0.1449 0.1412 0.0905 0.0775 -0.4387 0.1383 0.1438 0.1390 -0.4292 0.1407 0.1303 0.1422 -0.0423 0.1241 -0.4213 0.1448 0.1460 0.1354 -0.4160 0.1391 0.1421 0.1379 0.0666 0.0788 -0.4137 0.1429 0.1442 0.1363 -0.4378 0.1450 0.1495 0.1431 0.0386 -0.3385 -0.2699 0.1854 0.1978 0.1833 6.0753 3.6041 3.5730 3.6152 0.5212 2.1187 3.5379 3.8172 0.9764 3.7477 0.9628 3.5908 3.6559 0.9392 3.7992 3.8505 0.9567 0.9607 0.9559 3.5767 3.7969 0.9751 3.7439 0.9627 3.5879 3.6069 0.9382 3.9941 3.8607 0.9545 0.9603 0.9566 3.5896 3.8476 0.9744 3.7046 0.9615 3.6629 3.5918 0.9283 3.8756 3.8601 0.9622 0.9557 0.9544 3.7570 0.9533 3.8826 0.9784 0.9415 0.9657 3.8722 0.9623 0.9577 0.9723 3.6491 0.9581 3.8969 0.9611 0.9557 0.9627 3.8775 0.9626 0.9327 0.9545 3.7700 0.9519 3.8919 0.9620 0.9423 0.9635 3.8683 0.9616 0.9599 0.9743 3.7204 0.9464 3.8781 0.9592 0.9543 0.9625 3.8697 0.9634 0.9658 0.9620 3.7320 0.9563 3.8685 0.9643 0.9543 0.9603 3.8508 0.9622 0.9770 0.9628 3.7687 0.9387 3.8626 0.9585 0.9585 0.9666 3.8688 0.9637 0.9513 0.9574 3.9026 2.9783 3.7658 0.9660 0.9478 0.9535 2.2509 3.5979 3.5677 3.6099 0.5198 2.1099 3.3756 3.6537 0.9745 3.5730 0.9608 3.4307 3.4879 0.9372 3.6363 3.8482 0.9566 0.9607 0.9552 3.4136 3.6353 0.9732 3.5726 0.9608 3.4291 3.4431 0.9363 3.8354 3.8584 0.9539 0.9603 0.9564 3.4300 3.6889 0.9726 3.5370 0.9596 3.5073 3.4320 0.9264 3.7211 3.8579 0.9622 0.9555 0.9539 3.7570 0.9533 3.8826 0.9784 0.9415 0.9657 3.8722 0.9623 0.9577 0.9723 3.6484 0.9581 3.8969 0.9611 0.9557 0.9627 3.8775 0.9625 0.9327 0.9545 3.7700 0.9519 3.8919 0.9620 0.9423 0.9635 3.8683 0.9616 0.9599 0.9743 3.7199 0.9464 3.8781 0.9592 0.9543 0.9625 3.8697 0.9634 0.9658 0.9620 3.7320 0.9563 3.8685 0.9643 0.9543 0.9603 3.8508 0.9622 0.9770 0.9628 3.7683 0.9387 3.8626 0.9585 0.9585 0.9666 3.8688 0.9637 0.9513 0.9574 3.9026 2.9783 3.7658 0.9660 0.9478 0.9535 3.8244 0.0062 0.0053 0.0053 0.0014 0.0088 0.1623 0.1635 0.0018 0.1747 0.0020 0.1601 0.1679 0.0020 0.1630 0.0023 0.0001 0.0000 0.0006 0.1631 0.1616 0.0018 0.1713 0.0019 0.1587 0.1638 0.0019 0.1587 0.0022 0.0006 0.0000 0.0001 0.1596 0.1587 0.0018 0.1676 0.0019 0.1556 0.1598 0.0019 0.1545 0.0022 0.0000 0.0002 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 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 0.0005 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 0.0004 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 0.5009 0.5050 0.5271 0.5163 1.1478 0.9746 0.8929 1.1620 0.9661 0.9300 1.1476 0.9238 0.9808 0.8290 0.7690 0.8365 1.4023 -0.1180 1.2375 1.0137 1.3197 0.9898 1.2657 1.2944 0.9191 0.9860 1.2510 0.9871 0.9991 0.9654 1.3937 -0.1047 1.3337 1.0095 1.3228 0.9920 1.2661 1.2800 0.9269 0.9908 1.2485 0.9680 0.9987 0.9855 1.3950 -0.1119 1.2541 1.0004 1.3287 0.9904 1.2538 1.3235 0.9134 0.9750 1.2258 1.0032 0.9823 0.9691 0.9556 0.9299 0.9245 0.9742 0.9777 0.9788 0.9834 0.9817 0.9787 0.9684 0.9365 0.9070 0.9782 0.9809 0.9793 0.9814 0.9790 0.9850 0.9615 0.9369 0.9249 0.9681 0.9809 0.9805 0.9841 0.9844 0.9751 0.9614 0.9084 0.9251 0.9818 0.9847 0.9802 0.9819 0.9872 0.9793 0.9629 0.9361 0.9334 0.9804 0.9895 0.9740 0.9812 0.9743 0.9807 0.9577 0.9351 0.9171 0.9780 0.9814 0.9824 0.9824 0.9832 0.9773 2.9611 0.9506 0.9515 0.9425 0.9495 0 1 0 2 0 3 0 4 1 14 1 45 1 55 2 27 2 65 2 75 3 40 3 85 3 95 5 6 5 19 5 32 6 7 6 12 6 14 7 8 7 9 9 10 9 11 11 12 11 15 12 13 12 14 15 16 15 17 15 18 19 20 19 25 19 27 20 21 20 22 22 23 22 24 24 25 24 28 25 26 25 27 28 29 28 30 28 31 32 33 32 38 32 40 33 34 33 35 35 36 35 37 37 38 37 41 38 39 38 40 41 42 41 43 41 44 45 46 45 47 45 51 47 48 47 49 47 50 51 52 51 53 51 54 55 56 55 57 55 61 57 58 57 59 57 60 61 62 61 63 61 64 65 66 65 67 65 71 67 68 67 69 67 70 71 72 71 73 71 74 75 76 75 77 75 81 77 78 77 79 77 80 81 82 81 83 81 84 85 86 85 87 85 91 87 88 87 89 87 90 91 92 91 93 91 94 95 96 95 97 95 101 97 98 97 99 97 100 101 102 101 103 101 104 105 106 105 107 107 108 107 109 107 110 QR-MO GENERATION Dim = 1957 Mult = 5 NEl = 410 N(DOMO) = 203 N(SOMO) = 4 N(VMO) = 1750 DLPNO BASED -0.381522782 -8.997357958 -4464.948358266 -4465.329881048 -4465.329881047716 3.95389 -3.15490 0.79899 4.15275 -2.04522 2.10753 -4.13487 0.92397 -3.21090 3.92300 9.97148