Orca 5.0.4 RELEASE 1 2 3 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C O C C C C C C C H H H H H H H H 1 1 1 1 1 1 2 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 172.13849999999996 AuxInfo=1/0/N:3,11,4,10,2,12,5,9,14,1,13,6,8,7/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3/rA:22nC3C3C3C3C3C3OC3C3C3C3C3C3C2HHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;s7;s8;s9;s10;s11;s8s12;s1s13;s2;s3;s4;s5;s9;s10;s11;s12;/rC:-.1393,.7333,-1.2931;-.1393,1.3746,-2.5571;.9677,1.2599,-3.3406;2.0931,.5208,-2.9069;2.1304,-.1161,-1.6845;1.0359,-.0395,-.8437;1.0431,-.6431,.3347;.0518,-.6303,1.212;.1638,-1.2997,2.4161;-.8859,-1.2689,3.3095;-2.087,-.5715,3.0413;-2.2573,.1066,1.8737;-1.2008,.0977,.9292;-.9587,.5939,-.2689;-1.0143,1.9339,-2.859;.9881,1.7423,-4.3087;2.9581,.4516,-3.5542;2.9999,-.6794,-1.3636;1.0799,-1.8377,2.6344;-.7839,-1.7983,4.2483;-2.8821,-.5781,3.775;-3.1634,.648,1.6382; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 774 RIJ-ON(X) (HFX calculated with O(N)) on functions 774 RIJ-COSX (HFX calculated with COS-X)) on IntName C13H8O_opt_orca HFTyp RHF Charge 2 Mult 1 NEL 92 Dim 226 ENuc 780.0736346852 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-05 Converg. threshold II (energy diff.) 1.000e-08 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 COSX micro iterations for RIJONX calc off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 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 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 3.874e-04 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.010 sec Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 774 RIJ-ON(X) (HFX calculated with O(N)) on functions 774 RIJ-COSX (HFX calculated with COS-X)) on IntName C13H8O_opt_orca HFTyp RHF Charge 2 Mult 1 NEL 92 Dim 226 ENuc 780.1032943153 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 1 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-05 Converg. threshold II (energy diff.) 1.000e-08 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 COSX micro iterations for RIJONX calc off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 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 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 3.872e-04 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.011 sec 6 6 6 6 6 6 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 172.13849999999996 AuxInfo=1/0/N:3,11,4,10,2,12,5,9,14,1,13,6,8,7/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3/rA:22nC3C3C3C3C3C3OC3C3C3C3C3C3C2HHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;s7;s8;s9;s10;s11;s8s12;s1s13;s2;s3;s4;s5;s9;s10;s11;s12;/rC:-.1393,.7333,-1.2931;-.1393,1.3746,-2.5571;.9677,1.2599,-3.3406;2.0931,.5208,-2.9069;2.1304,-.1161,-1.6845;1.0359,-.0395,-.8437;1.0431,-.6431,.3347;.0518,-.6303,1.212;.1638,-1.2997,2.4161;-.8859,-1.2689,3.3095;-2.087,-.5715,3.0413;-2.2573,.1066,1.8737;-1.2008,.0977,.9292;-.9587,.5939,-.2689;-1.0143,1.9339,-2.859;.9881,1.7423,-4.3087;2.9581,.4516,-3.5542;2.9999,-.6794,-1.3636;1.0799,-1.8377,2.6344;-.7839,-1.7983,4.2483;-2.8821,-.5781,3.775;-3.1634,.648,1.6382; 2 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 16 -573.335059648610 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C O C C C C C C C H H H H H H H H -0.044712 -0.045840 -0.051387 0.015814 -0.103799 0.177974 0.040083 0.177866 -0.103845 0.015779 -0.051435 -0.045881 -0.044930 0.419859 0.204751 0.202015 0.202784 0.212757 0.212717 0.202754 0.202009 0.204666 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C O C C C C C C C H H H H H H H H 5.9378 6.2007 6.1910 6.1613 6.2721 5.6590 8.3755 5.6581 6.2724 6.1603 6.1923 6.2000 5.9384 5.5734 0.6662 0.6504 0.6457 0.6414 0.6417 0.6460 0.6502 0.6664 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0622 -0.2007 -0.1910 -0.1613 -0.2721 0.3410 -0.3755 0.3419 -0.2724 -0.1603 -0.1923 -0.2000 0.0616 0.4266 0.3338 0.3496 0.3543 0.3586 0.3583 0.3540 0.3498 0.3336 3.4905 3.6327 3.7206 3.6963 3.6924 3.7517 2.3756 3.7512 3.6925 3.6968 3.7206 3.6329 3.4917 2.8029 0.8670 0.8532 0.8493 0.8472 0.8474 0.8494 0.8531 0.8670 3.4905 3.6327 3.7206 3.6963 3.6924 3.7517 2.3756 3.7512 3.6925 3.6968 3.7206 3.6329 3.4917 2.8029 0.8670 0.8532 0.8493 0.8472 0.8474 0.8494 0.8531 0.8670 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 1.1180 1.0630 1.2716 1.5379 0.8836 1.2536 0.8594 1.4320 0.8599 1.3289 0.8503 1.0945 1.0941 1.3285 1.0638 1.4323 0.8505 1.2536 0.8600 1.5377 0.8592 1.1183 0.8837 1.2715 0 1 0 5 0 13 1 2 1 14 2 3 2 15 3 4 3 16 4 5 4 17 5 6 6 7 7 8 7 12 8 9 8 18 9 10 9 19 10 11 10 20 11 12 11 21 12 13 2.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C O C C C C C C C H H H H H H H H 0.062217 -0.200652 -0.190953 -0.161251 -0.272080 0.341043 -0.375545 0.341879 -0.272380 -0.160268 -0.192338 -0.199955 0.061617 0.426558 0.333765 0.349608 0.354298 0.358588 0.358325 0.354044 0.349841 0.333636 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 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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 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 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 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 -543.0611 -298.2002 -297.1125 -297.1083 -295.6264 -295.6224 -294.0399 -294.0367 -293.7794 -293.7769 -293.5525 -293.5499 -293.3247 -293.3239 -44.3437 -37.1116 -36.3824 -34.4988 -33.4733 -32.9861 -32.1024 -30.2179 -30.0105 -28.4438 -28.3447 -26.8838 -26.5424 -25.3330 -25.1924 -24.9846 -23.5791 -23.5421 -23.0995 -22.6437 -22.5710 -22.1836 -21.9221 -21.1018 -20.7905 -20.4856 -20.2948 -20.1345 -19.0822 -17.7310 -17.1426 -16.6607 -13.0649 -11.9592 -9.7473 -8.4053 -8.0218 -6.7737 -4.7284 -4.0051 -3.9991 -3.5506 -3.0578 -2.8544 -2.6753 -2.2737 -2.1531 -1.8680 -1.6753 -0.9340 -0.9002 -0.6728 0.0717 0.1682 0.2892 1.1013 1.3808 1.3850 2.0624 3.2621 3.2804 3.5688 4.4708 4.7119 5.2926 5.7388 5.8260 5.8775 6.3248 6.5428 6.8674 7.3955 7.6877 7.7338 7.7674 7.9782 8.2610 8.3514 8.3875 8.7717 8.8484 9.0184 9.0930 9.8512 9.9291 10.4067 10.9601 11.0782 11.5839 11.6893 12.1320 13.0584 13.4352 15.8508 16.4814 16.8139 17.4574 17.6981 17.7036 17.9518 18.1497 18.4531 18.6109 19.3358 19.3748 19.4683 19.7061 20.2693 20.4143 20.7631 21.6349 21.9241 21.9750 22.5637 23.8119 24.4026 24.4488 24.8020 25.0683 25.1114 25.5347 26.3670 26.7568 27.9933 28.5434 28.9993 29.4389 30.1358 30.3722 31.2509 31.2521 32.3080 32.4199 32.9807 33.0530 33.8630 34.5844 35.0834 35.3408 36.1691 37.0286 37.8308 39.8318 41.6416 41.9850 42.0020 43.1405 43.4133 44.0223 44.4279 45.5660 45.6906 46.2666 46.5656 47.7103 48.3506 48.5679 49.3774 49.5710 50.1857 50.4388 50.5679 52.1146 52.2512 52.5686 52.9066 53.2864 53.5337 53.7592 54.9204 55.2864 56.4365 56.6819 58.6059 60.1617 60.7076 61.6104 62.1051 63.6853 64.1306 64.7691 65.1914 65.2075 65.4734 66.7324 66.7881 66.8055 68.0878 68.1971 70.2132 70.7293 73.2368 75.6783 78.2464 81.5229 83.1665 85.9951 87.5534 349.1431 355.5915 359.3483 362.5908 363.6980 368.4906 370.4190 375.0727 376.9117 377.5215 383.1329 386.6681 387.5294 691.5532 172.13849999999996 AuxInfo=1/0/N:3,11,4,10,2,12,5,9,14,1,13,6,8,7/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3/rA:22nC3C3C3C3C3C3OC3C3C3C3C3C3C2HHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;s7;s8;s9;s10;s11;s8s12;s1s13;s2;s3;s4;s5;s9;s10;s11;s12;/rC:-.1398,.7334,-1.2933;-.139,1.3745,-2.5573;.968,1.2597,-3.3407;2.0933,.5207,-2.9068;2.13,-.116,-1.6843;1.0355,-.0394,-.8437;1.0427,-.6429,.3345;.0515,-.63,1.2119;.1637,-1.2995,2.4158;-.8857,-1.269,3.3095;-2.0867,-.5718,3.0415;-2.2572,.1065,1.8741;-1.2011,.098,.9291;-.959,.5941,-.269;-1.014,1.9337,-2.8592;.9888,1.7421,-4.3088;2.9583,.4516,-3.5541;2.9993,-.6794,-1.363;1.0799,-1.8374,2.6337;-.7838,-1.7984,4.2483;-2.8817,-.5785,3.7754;-3.1632,.6479,1.6385; -573.35118252 780.07363469 -1353.42481720 -2290.65536580 937.23054860 -1142.58976862 569.23858611 2.00722473 45.999954565024 45.999954565024 91.999909130047 -43.463684951819 -4.032260908243 -47.495945860062 -0.015026608 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 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 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